data_XD
_publ_contact_author_address
;
Biological and Chemical Research Centre, Faculty of Chemistry, 
University of Warsaw, Zwirki i Wigury 101, 02-089, Warszawa,  Poland
;
_publ_contact_author_email        marcin.stachowicz@chem.uw.edu.pl
_publ_contact_author_name         'Marcin Stachowicz' 
_audit_creation_date           '18-Feb-17 T11:29:11-00:00'
_audit_creation_method         'XD routine XDCIF'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.3
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic 
; 
fluorite 
; 
_chemical_melting_point           'not measured' 
_chemical_formula_moiety          '2(F), Ca'
_chemical_formula_sum             'Ca F2'
_chemical_formula_weight          78.08
_chemical_oxdiff_formula          CaF2
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_space_group_crystal_system       'cubic'
_space_group_IT_number            225
_space_group_name_H-M_alt         'F m -3 m'
_space_group_name_Hall            '-F 4 2 3'
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,+Z
3 -X,+Y,-Z
4 +X,-Y,-Z
5 +Z,+X,+Y
6 +Z,-X,-Y
7 -Z,-X,+Y
8 -Z,+X,-Y
9 +Y,+Z,+X
10 -Y,+Z,-X
11 +Y,-Z,-X
12 -Y,-Z,+X
13 +Y,+X,-Z
14 -Y,-X,-Z
15 +Y,-X,+Z
16 -Y,+X,+Z
17 +X,+Z,-Y
18 -X,+Z,+Y
19 -X,-Z,-Y
20 +X,-Z,+Y
21 +Z,+Y,-X
22 +Z,-Y,+X
23 -Z,+Y,+X
24 -Z,-Y,-X
25 -X,-Y,-Z
26 +X,+Y,-Z
27 +X,-Y,+Z
28 -X,+Y,+Z
29 -Z,-X,-Y
30 -Z,+X,+Y
31 +Z,+X,-Y
32 +Z,-X,+Y
33 -Y,-Z,-X
34 +Y,-Z,+X
35 -Y,+Z,+X
36 +Y,+Z,-X
37 -Y,-X,+Z
38 +Y,+X,+Z
39 -Y,+X,-Z
40 +Y,-X,-Z
41 -X,-Z,+Y
42 +X,-Z,-Y
43 +X,+Z,+Y
44 -X,+Z,-Y
45 -Z,-Y,+X
46 -Z,+Y,-X
47 +Z,-Y,-X
48 +Z,+Y,+X
49 1/2+X,1/2+Y,+Z
50 1/2-X,1/2-Y,-Z
51 1/2-X,1/2-Y,+Z
52 1/2+X,1/2+Y,-Z
53 1/2-X,1/2+Y,-Z
54 1/2+X,1/2-Y,+Z
55 1/2+X,1/2-Y,-Z
56 1/2-X,1/2+Y,+Z
57 1/2+Z,1/2+X,+Y
58 1/2-Z,1/2-X,-Y
59 1/2+Z,1/2-X,-Y
60 1/2-Z,1/2+X,+Y
61 1/2-Z,1/2-X,+Y
62 1/2+Z,1/2+X,-Y
63 1/2-Z,1/2+X,-Y
64 1/2+Z,1/2-X,+Y
65 1/2+Y,1/2+Z,+X
66 1/2-Y,1/2-Z,-X
67 1/2-Y,1/2+Z,-X
68 1/2+Y,1/2-Z,+X
69 1/2+Y,1/2-Z,-X
70 1/2-Y,1/2+Z,+X
71 1/2-Y,1/2-Z,+X
72 1/2+Y,1/2+Z,-X
73 1/2+Y,1/2+X,-Z
74 1/2-Y,1/2-X,+Z
75 1/2-Y,1/2-X,-Z
76 1/2+Y,1/2+X,+Z
77 1/2+Y,1/2-X,+Z
78 1/2-Y,1/2+X,-Z
79 1/2-Y,1/2+X,+Z
80 1/2+Y,1/2-X,-Z
81 1/2+X,1/2+Z,-Y
82 1/2-X,1/2-Z,+Y
83 1/2-X,1/2+Z,+Y
84 1/2+X,1/2-Z,-Y
85 1/2-X,1/2-Z,-Y
86 1/2+X,1/2+Z,+Y
87 1/2+X,1/2-Z,+Y
88 1/2-X,1/2+Z,-Y
89 1/2+Z,1/2+Y,-X
90 1/2-Z,1/2-Y,+X
91 1/2+Z,1/2-Y,+X
92 1/2-Z,1/2+Y,-X
93 1/2-Z,1/2+Y,+X
94 1/2+Z,1/2-Y,-X
95 1/2-Z,1/2-Y,-X
96 1/2+Z,1/2+Y,+X
97 1/2+X,+Y,1/2+Z
98 1/2-X,-Y,1/2-Z
99 1/2-X,-Y,1/2+Z
100 1/2+X,+Y,1/2-Z
101 1/2-X,+Y,1/2-Z
102 1/2+X,-Y,1/2+Z
103 1/2+X,-Y,1/2-Z
104 1/2-X,+Y,1/2+Z
105 1/2+Z,+X,1/2+Y
106 1/2-Z,-X,1/2-Y
107 1/2+Z,-X,1/2-Y
108 1/2-Z,+X,1/2+Y
109 1/2-Z,-X,1/2+Y
110 1/2+Z,+X,1/2-Y
111 1/2-Z,+X,1/2-Y
112 1/2+Z,-X,1/2+Y
113 1/2+Y,+Z,1/2+X
114 1/2-Y,-Z,1/2-X
115 1/2-Y,+Z,1/2-X
116 1/2+Y,-Z,1/2+X
117 1/2+Y,-Z,1/2-X
118 1/2-Y,+Z,1/2+X
119 1/2-Y,-Z,1/2+X
120 1/2+Y,+Z,1/2-X
121 1/2+Y,+X,1/2-Z
122 1/2-Y,-X,1/2+Z
123 1/2-Y,-X,1/2-Z
124 1/2+Y,+X,1/2+Z
125 1/2+Y,-X,1/2+Z
126 1/2-Y,+X,1/2-Z
127 1/2-Y,+X,1/2+Z
128 1/2+Y,-X,1/2-Z
129 1/2+X,+Z,1/2-Y
130 1/2-X,-Z,1/2+Y
131 1/2-X,+Z,1/2+Y
132 1/2+X,-Z,1/2-Y
133 1/2-X,-Z,1/2-Y
134 1/2+X,+Z,1/2+Y
135 1/2+X,-Z,1/2+Y
136 1/2-X,+Z,1/2-Y
137 1/2+Z,+Y,1/2-X
138 1/2-Z,-Y,1/2+X
139 1/2+Z,-Y,1/2+X
140 1/2-Z,+Y,1/2-X
141 1/2-Z,+Y,1/2+X
142 1/2+Z,-Y,1/2-X
143 1/2-Z,-Y,1/2-X
144 1/2+Z,+Y,1/2+X
145 +X,1/2+Y,1/2+Z
146 -X,1/2-Y,1/2-Z
147 -X,1/2-Y,1/2+Z
148 +X,1/2+Y,1/2-Z
149 -X,1/2+Y,1/2-Z
150 +X,1/2-Y,1/2+Z
151 +X,1/2-Y,1/2-Z
152 -X,1/2+Y,1/2+Z
153 +Z,1/2+X,1/2+Y
154 -Z,1/2-X,1/2-Y
155 +Z,1/2-X,1/2-Y
156 -Z,1/2+X,1/2+Y
157 -Z,1/2-X,1/2+Y
158 +Z,1/2+X,1/2-Y
159 -Z,1/2+X,1/2-Y
160 +Z,1/2-X,1/2+Y
161 +Y,1/2+Z,1/2+X
162 -Y,1/2-Z,1/2-X
163 -Y,1/2+Z,1/2-X
164 +Y,1/2-Z,1/2+X
165 +Y,1/2-Z,1/2-X
166 -Y,1/2+Z,1/2+X
167 -Y,1/2-Z,1/2+X
168 +Y,1/2+Z,1/2-X
169 +Y,1/2+X,1/2-Z
170 -Y,1/2-X,1/2+Z
171 -Y,1/2-X,1/2-Z
172 +Y,1/2+X,1/2+Z
173 +Y,1/2-X,1/2+Z
174 -Y,1/2+X,1/2-Z
175 -Y,1/2+X,1/2+Z
176 +Y,1/2-X,1/2-Z
177 +X,1/2+Z,1/2-Y
178 -X,1/2-Z,1/2+Y
179 -X,1/2+Z,1/2+Y
180 +X,1/2-Z,1/2-Y
181 -X,1/2-Z,1/2-Y
182 +X,1/2+Z,1/2+Y
183 +X,1/2-Z,1/2+Y
184 -X,1/2+Z,1/2-Y
185 +Z,1/2+Y,1/2-X
186 -Z,1/2-Y,1/2+X
187 +Z,1/2-Y,1/2+X
188 -Z,1/2+Y,1/2-X
189 -Z,1/2+Y,1/2+X
190 +Z,1/2-Y,1/2-X
191 -Z,1/2-Y,1/2-X
192 +Z,1/2+Y,1/2+X
  
_cell_length_a                          5.44542(11)
_cell_length_b                          5.44542(11)
_cell_length_c                          5.44542(11)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            161.471(10)
_cell_formula_units_Z                   4.00000
_cell_measurement_temperature           90(2)
_cell_measurement_reflns_used           2674
_cell_measurement_theta_min             5.089
_cell_measurement_theta_max             65.224
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 _exptl_crystal_density_diffrn   3.212
_exptl_crystal_description      'unspecified'
_exptl_crystal_colour           colourless
_exptl_crystal_size_max         0.063
_exptl_crystal_size_mid         0.042
_exptl_crystal_size_min         0.029

_exptl_crystal_F_000                  152.0
_exptl_crystal_density_method   'not measured'

 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
  -1   -1   -1 0.0138
   1   -1    0 0.0330
  -1    1    0 0.0301
   1    1    1 0.0155
  -1   -1    1 0.0146
  -1    0    0 0.0269
   0   -1    1 0.0216
   1    1   -1 0.0148
   
_exptl_absorpt_coefficient_mu                       1.752
_exptl_absorpt_correction_T_min                     0.911
_exptl_absorpt_correction_T_max                     0.960
_exptl_absorpt_correction_type            gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min           0.897
_oxdiff_exptl_absorpt_empirical_full_max           1.073
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
; 
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 _diffrn_ambient_temperature 90(2) 
_diffrn_ambient_environment N~2~
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Ag) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Ag K\a'
_diffrn_radiation_wavelength 0.56087
_diffrn_radiation_monochromator mirror
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Single source at offset, Eos'
_diffrn_detector 'CCD plate'
_diffrn_detector_type Eos
_diffrn_detector_area_resol_mean 8.0064
_diffrn_reflns_number 5246
_diffrn_reflns_av_R_equivalents 0.0437
_diffrn_reflns_av_sigmaI/netI 0.0701
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_theta_min 5.1176
_diffrn_reflns_theta_max 66.0673
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_reflns_theta_full 20.4647
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0663149000
_diffrn_orient_matrix_UB_12      -0.0580839000
_diffrn_orient_matrix_UB_13       0.0526893000
_diffrn_orient_matrix_UB_21      -0.0062113000
_diffrn_orient_matrix_UB_22      -0.0648343000
_diffrn_orient_matrix_UB_23      -0.0794750000
_diffrn_orient_matrix_UB_31       0.0782124000
_diffrn_orient_matrix_UB_32      -0.0544435000
_diffrn_orient_matrix_UB_33       0.0383811000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -93.00  18.00   1.00   22.50    --  -23.50   0.00 -90.00  111
  2  ω     -5.00  27.00   1.00   22.50    --  -23.50 -99.00 -60.00   32
  3  ω     20.00  61.00   1.00   22.50    --  -23.50   0.00 -90.00   41
  4  ω   -111.00 -48.00   1.00   22.50    --  -23.50 160.00  60.00   63
  5  ω     -1.00  97.00   1.00   22.50    --   26.09  77.00-180.00   98
  6  ω    -22.00  39.00   1.00   22.50    --   26.09 -94.00  67.00   61
  7  ω     78.00 109.00   1.00   22.50    --   26.09  77.00  90.00   31
  8  ω    -16.00  77.00   1.00   22.50    --   26.09  77.00  90.00   93
  9  ω     -1.00  26.00   1.00   22.50    --   26.09  57.00 -60.00   27
 10  ω     28.00  82.00   1.00   22.50    --   26.09  57.00 -60.00   54
 11  ω     55.00 113.00   1.00   22.50    --   26.09 160.00  60.00   58
 12  ω     31.00  57.00   1.00  105.00    --   73.88  77.00 -60.00   26
 13  ω     68.00 153.00   1.00  105.00    --   73.88  77.00  60.00   85
 14  ω     32.00  58.00   1.00  105.00    --   73.88  77.00   0.00   26
 15  ω     31.00  58.00   1.00  105.00    --   73.88  77.00  60.00   27
 16  ω     15.00 101.00   1.00  105.00    --   73.88 -92.00-180.00   86
 17  ω      7.00 103.00   1.00  105.00    --   73.88 -94.00  67.00   96
 18  ω     68.00 156.00   1.00  105.00    --   73.88 160.00 120.00   88
 19  ω     31.00  58.00   1.00  105.00    --   73.88  77.00-180.00   27
 20  ω     69.00 147.00   1.00  105.00    --   73.88  77.00  90.00   78
 21  ω     66.00 128.00   1.00  105.00    --   73.88  77.00-180.00   62
 22  ω     14.00  69.00   1.00  105.00    --   73.88 -64.00-150.00   55
 23  ω     35.00  89.00   1.00  147.50    --  108.00 -54.00 120.00   54
 24  ω    132.00 158.00   1.00  147.50    --  108.00  77.00-150.00   26
 25  ω     31.00  86.00   1.00  147.50    --  108.00 -54.00 -90.00   55
 26  ω     69.00 158.00   1.00  147.50    --  108.00  69.00-160.31   89
 27  ω     65.00  90.00   1.00  147.50    --  108.00  77.00  30.00   25
 28  ω    107.00 158.00   1.00  147.50    --  108.00  77.00  30.00   51
 29  ω     65.00 157.00   1.00  147.50    --  108.00  77.00  60.00   92
 30  ω     65.00 126.00   1.00  147.50    --  108.00  77.00-150.00   61
 31  ω     23.00 109.00   1.00  147.50    --  108.00-104.00-120.00   86
 32  ω     65.00 158.00   1.00  147.50    --  108.00  77.00 -90.00   93
 33  ω     22.00 154.00   1.00  147.50    --  108.00 -89.00   0.00  132
 34  ω     77.00 109.00   1.00  147.50    --  108.00-104.00 120.00   32
 35  ω    116.00 149.00   1.00  147.50    --  108.00  71.00-129.33   33
 36  ω     66.00 100.00   1.00  147.50    --  108.00  75.00  77.94   34
 37  ω     33.00  61.00   1.00  147.50    --  108.00-104.00 120.00   28
 38  ω    117.00 158.00   1.00  147.50    --  108.00  77.00   0.00   41
 39  ω     98.00 139.00   1.00  147.50    --  108.00 -91.00 118.56   41
;
_diffrn_measurement_method 'ω scans'
_symmetry_cell_setting cubic
_reflns_odcompleteness_completeness		100.00
_reflns_odcompleteness_theta		20.46
_reflns_odcompleteness_iscentric		1
_computing_data_collection
;
CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)
;
_computing_cell_refinement
;
CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)
;
_computing_data_reduction               'SORTAV (Blessing, 1995)' 
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_structure_refinement 'Volkov et al, (2006)'
_computing_molecular_graphics   'Volkov et al, (2006)' 
_computing_publication_material 
;
Volkov et al, (2006), WinxPRO, Critic2
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
        ?
;
_refine_ls_structure_factor_coef        F
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             unit
_refine_ls_extinction_method            none
_refine_ls_number_reflns                190
_refine_ls_number_parameters            8
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.011
_refine_ls_R_factor_gt                  0.011
_refine_ls_wR_factor_ref                0.013
_refine_ls_goodness_of_fit_ref          1.094
_refine_ls_shift/su_max                 0
_reflns_number_gt                       190
_reflns_number_total                    190
_reflns_special_details
;
 Reflections were merged by SORTAV
;
_reflns_threshold_expression      'I > 2σ(I)'
_refine_diff_density_max                0.346
_refine_diff_density_min                -0.366
_refine_diff_density_rms                0.082
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
Ca(1) Ca 0 0 0 0.00283(2) Uiso 1 4
F(2) F 0.25 0.25 0.25 0.00457(4) Uiso 1 8
 
 
#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#
 
loop_
    _atom_rho_multipole_atom_label
    _atom_rho_multipole_coeff_Pv
    _atom_rho_multipole_coeff_P00
    _atom_rho_multipole_coeff_P11
    _atom_rho_multipole_coeff_P1-1
    _atom_rho_multipole_coeff_P10
    _atom_rho_multipole_coeff_P20
    _atom_rho_multipole_coeff_P21
    _atom_rho_multipole_coeff_P2-1
    _atom_rho_multipole_coeff_P22
    _atom_rho_multipole_coeff_P2-2
    _atom_rho_multipole_coeff_P30
    _atom_rho_multipole_coeff_P31
    _atom_rho_multipole_coeff_P3-1
    _atom_rho_multipole_coeff_P32
    _atom_rho_multipole_coeff_P3-2
    _atom_rho_multipole_coeff_P33
    _atom_rho_multipole_coeff_P3-3
    _atom_rho_multipole_coeff_P40
    _atom_rho_multipole_coeff_P41
    _atom_rho_multipole_coeff_P4-1
    _atom_rho_multipole_coeff_P42
    _atom_rho_multipole_coeff_P4-2
    _atom_rho_multipole_coeff_P43
    _atom_rho_multipole_coeff_P4-3
    _atom_rho_multipole_coeff_P44
    _atom_rho_multipole_coeff_P4-4
    _atom_rho_multipole_kappa
    _atom_rho_multipole_kappa_prime0
    _atom_rho_multipole_kappa_prime1
    _atom_rho_multipole_kappa_prime2
    _atom_rho_multipole_kappa_prime3
    _atom_rho_multipole_kappa_prime4
Ca(1) 0.0353(14) 0
0 0 0
0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0
1.136(78) 1 1 1 1 1


F(2) 0.2980(14) 0
0 0 0
0
0 0 0 0
0 0 0 0 0.0011(10) 0 0
0.0010(8) 0 0 0 0 0 0 0.0007(6) 0
0.997(3) 1 1 1 1 1
 
loop_
    _atom_local_axes_atom_label
    _atom_local_axes_atom0
    _atom_local_axes_ax1
    _atom_local_axes_atom1
    _atom_local_axes_atom2
    _atom_local_axes_ax2
Ca(1) DUM2 Z Ca(1) DUM3 Y
F(2) DUM0 Z F(2) DUM1 Y
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
 
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ca(1) Ca(1) 3.85049(8) 49 ?
 Ca(1) F(2) 2.35794(5) . ?
 
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
Ca(1) Ca(1) Ca(1) 90.000001050552 20_545 1_555 20_555 yes
Ca(1) Ca(1) Ca(1) 44.999981663955 20_545 1_555 20_645 yes


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