##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2013-05-29
_journal_date_accepted     2013-07-31
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2013
_journal_volume     69
_journal_issue      9
_journal_page_first     1002
_journal_page_last     1005
_journal_paper_category     FI
_journal_paper_doi     10.1107/S0108270113021367
_journal_coeditor_code     LG3118
_publ_contact_author_name     'El-Eulmi, Bendeif'
_publ_contact_author_address
;
Laboratoire de Cristallographie, Résonance Magnétique et Modélisations
(CRM2, UMR CNRS 7036)
Institut Jean Barriol
Université de Lorraine
BP 70239
Boulevard des Aiguillettes
54506 Vandoeuvre-lès Nancy
France
;
_publ_contact_author_email     el-eulmi.bendeif@crm2.uhp-nancy.fr
_publ_contact_author_fax     '+33(0)383684300'
_publ_contact_author_phone     '+33(0)383684870'
_publ_section_title
;
Structural reinvestigation of the photoluminescent complex
[NdCl₂(H₂O)₆].Cl
;
loop_
    _publ_author_name
    _publ_author_address
    'Hsieh, Kuan-Ying'
;
Laboratoire de Cristallographie, Résonance Magnétique et Modélisations
(CRM2, UMR CNRS 7036)
Institut Jean Barriol
Université de Lorraine
BP 70239
Boulevard des Aiguillettes
54506 Vandoeuvre-lès Nancy
France
;
    'Bendeif, El-Eulmi'
;
Laboratoire de Cristallographie, Résonance Magnétique et Modélisations
(CRM2, UMR CNRS 7036)
Institut Jean Barriol
Université de Lorraine
BP 70239
Boulevard des Aiguillettes
54506 Vandoeuvre-lès Nancy
France
;
    'Pillet, Sebastien'
;
Laboratoire de Cristallographie, Résonance Magnétique et Modélisations
(CRM2, UMR CNRS 7036)
Institut Jean Barriol
Université de Lorraine
BP 70239
Boulevard des Aiguillettes
54506 Vandoeuvre-lès Nancy
France
;
    'Doudouh, Abdelatif'
;
Laboratoire de Cristallographie, Résonance Magnétique et Modélisations
(CRM2, UMR CNRS 7036)
Institut Jean Barriol
Université de Lorraine
BP 70239
Boulevard des Aiguillettes
54506 Vandoeuvre-lès Nancy
France
;
    'Schaniel, Dominik'
;
Laboratoire de Cristallographie, Résonance Magnétique et Modélisations
(CRM2, UMR CNRS 7036)
Institut Jean Barriol
Université de Lorraine
BP 70239
Boulevard des Aiguillettes
54506 Vandoeuvre-lès Nancy
France
;
    'Woike, Theo'
;
Institut für Strukturphysik
TU Dresden
Zellescher Weg 16
Dresden
Germany
;
_publ_section_synopsis
;
The structural study of the title compound is based on low-temperature data and
the calculated PDF has been used for local structural analysis. The crystal
structure is characterized by network of [NdCl₂(H₂O)₆] entities with
distorted square-antiprism geometry, connected by O---H...Cl intermolecular
interactions.
;
data_I
_chemical_name_systematic
;
(Hexaaquadichlorido)neodymium(III) chloride
;
_chemical_name_common     ?
_chemical_formula_moiety     'Cl2 H12 Nd O6, Cl'
_chemical_formula_sum     'Cl3 H12 Nd O6'
_chemical_formula_iupac     '[Nd Cl2 (H2 O)6] , Cl'
_chemical_formula_weight     358.69
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 2/n'
_symmetry_space_group_name_hall     '-P 2yac'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y, z-1/2'
_cell_length_a     7.9850(3)
_cell_length_b     6.5561(2)
_cell_length_c     9.6727(4)
_cell_angle_alpha     90
_cell_angle_beta     93.655(4)
_cell_angle_gamma     90
_cell_volume     505.34(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     8593
_cell_measurement_theta_min     3.11
_cell_measurement_theta_max     32.89
_cell_measurement_temperature     100(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.06
_exptl_crystal_size_mid     0.04
_exptl_crystal_size_min     0.01
_exptl_crystal_density_diffrn     2.357
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     342
_exptl_absorpt_coefficient_mu     5.911
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
[CrysAlisPro (Oxford Diffraction, 2009); analytical numerical absorption
correction using a multifaceted crystal model based on expressions derived by
Clark & Reid (1995)]
;
_exptl_absorpt_correction_T_min     0.7118
_exptl_absorpt_correction_T_max     0.9433
_exptl_special_details     ?
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'SuperNova (Mo) X-ray source'
_diffrn_radiation_monochromator     'mirror'
_diffrn_measurement_device_type
      'Oxford SuperNova Dual diffractometer, Cu at zero, with an Atlas detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     10.4508
_diffrn_reflns_number     8593
_diffrn_reflns_av_R_equivalents     0.0321
_diffrn_reflns_av_sigmaI/netI     0.0226
_diffrn_reflns_theta_min     3.11
_diffrn_reflns_theta_max     32.89
_diffrn_reflns_theta_full     30.00
_diffrn_measured_fraction_theta_max     0.949
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     17521
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
2σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R-factors based on ALL data will be
even larger.
;
_reflns_number_total     1793
_reflns_number_gt     1710
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0171
_refine_ls_R_factor_gt     0.0156
_refine_ls_wR_factor_gt     0.0296
_refine_ls_wR_factor_ref     0.0302
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_restrained_S_all     1.037
_refine_ls_number_reflns     1793
_refine_ls_number_parameters     71
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0097P)²+0.0698P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.572
_refine_diff_density_min     -0.573
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_cell_refinement     'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction     'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 2012)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material     'enCIFer (Allen et al., 2004)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Nd Nd1 0.7500 0.647838(16) 0.7500 0.00558(4) Uani d S 1 2 . .
    Cl Cl1 0.75958(5) 0.32866(5) 0.55554(4) 0.01015(7) Uani d . 1 1 . .
    Cl Cl2 0.7500 0.87674(8) 1.2500 0.01062(10) Uani d S 1 2 . .
    O O1W 0.91551(15) 0.92584(18) 0.85559(13) 0.0112(2) Uani d D 1 1 . .
    O O2W 0.60535(15) 0.80024(18) 0.94150(13) 0.0113(2) Uani d D 1 1 . .
    O O3W 0.45290(14) 0.54572(18) 0.71823(13) 0.0115(2) Uani d D 1 1 . .
    H H11 1.003(2) 0.963(4) 0.825(2) 0.034(7) Uiso d D 1 1 . .
    H H12 0.873(3) 1.030(3) 0.880(2) 0.031(6) Uiso d D 1 1 . .
    H H21 0.512(2) 0.762(4) 0.953(2) 0.028(6) Uiso d D 1 1 . .
    H H22 0.645(3) 0.833(3) 1.0179(18) 0.029(7) Uiso d D 1 1 . .
    H H31 0.420(3) 0.431(3) 0.736(2) 0.029(6) Uiso d D 1 1 . .
    H H32 0.398(3) 0.581(4) 0.651(2) 0.031(7) Uiso d D 1 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Nd1 0.00511(6) 0.00594(5) 0.00569(6) 0.000 0.00049(4) 0.000
    Cl1 0.01099(17) 0.00977(16) 0.00978(17) -0.00071(12) 0.00144(14)
                                                                    -0.00203(13)
    Cl2 0.0090(2) 0.0122(2) 0.0107(2) 0.000 0.00065(19) 0.000
    O1W 0.0088(5) 0.0099(5) 0.0153(6) -0.0016(4) 0.0027(5) -0.0043(5)
    O2W 0.0100(6) 0.0140(5) 0.0102(6) -0.0019(4) 0.0031(5) -0.0028(5)
    O3W 0.0086(5) 0.0118(6) 0.0139(6) -0.0016(4) -0.0018(5) 0.0023(5)
_geom_special_details
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell s.u.'s are taken into
account individually in the estimation of s.u.'s in distances, angles and
torsion angles; correlations between s.u.'s in cell parameters are only used
when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Nd1 O1W . 2.4371(12) yes
    Nd1 O1W 2_656 2.4371(11) ?
    Nd1 O2W . 2.4569(12) yes
    Nd1 O2W 2_656 2.4569(12) ?
    Nd1 O3W . 2.4653(11) yes
    Nd1 O3W 2_656 2.4653(11) ?
    Nd1 Cl1 . 2.8180(4) yes
    Nd1 Cl1 2_656 2.8180(4) ?
    O1W H11 . 0.812(16) ?
    O1W H12 . 0.808(16) ?
    O2W H21 . 0.800(15) ?
    O2W H22 . 0.813(16) ?
    O3W H31 . 0.819(16) ?
    O3W H32 . 0.793(16) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1W Nd1 O1W . 2_656 83.19(6) yes
    O1W Nd1 O2W . . 69.41(4) yes
    O1W Nd1 O2W 2_656 . 75.13(4) yes
    O1W Nd1 O2W . 2_656 75.13(4) ?
    O1W Nd1 O2W 2_656 2_656 69.41(4) ?
    O2W Nd1 O2W . 2_656 132.01(6) yes
    O1W Nd1 O3W . 2_656 70.06(4) yes
    O1W Nd1 O3W 2_656 2_656 138.34(4) yes
    O2W Nd1 O3W . 2_656 120.76(4) yes
    O2W Nd1 O3W 2_656 2_656 73.11(4) yes
    O1W Nd1 O3W . . 138.34(4) ?
    O1W Nd1 O3W 2_656 . 70.06(4) ?
    O2W Nd1 O3W . . 73.11(4) ?
    O2W Nd1 O3W 2_656 . 120.76(4) ?
    O3W Nd1 O3W 2_656 . 148.49(6) yes
    O1W Nd1 Cl1 . . 142.94(3) yes
    O1W Nd1 Cl1 2_656 . 108.22(3) yes
    O2W Nd1 Cl1 . . 147.07(3) yes
    O2W Nd1 Cl1 2_656 . 76.39(3) yes
    O3W Nd1 Cl1 2_656 . 79.32(3) yes
    O3W Nd1 Cl1 . . 77.41(3) yes
    O1W Nd1 Cl1 . 2_656 108.22(3) ?
    O1W Nd1 Cl1 2_656 2_656 142.94(3) ?
    O2W Nd1 Cl1 . 2_656 76.39(3) ?
    O2W Nd1 Cl1 2_656 2_656 147.07(3) ?
    O3W Nd1 Cl1 2_656 2_656 77.41(3) ?
    O3W Nd1 Cl1 . 2_656 79.32(3) ?
    Cl1 Nd1 Cl1 . 2_656 84.099(16) yes
    Nd1 O1W H11 . . 121.9(17) ?
    Nd1 O1W H12 . . 121.8(17) ?
    H11 O1W H12 . . 104(2) ?
    Nd1 O2W H21 . . 117.4(17) ?
    Nd1 O2W H22 . . 128.3(17) ?
    H21 O2W H22 . . 105(2) ?
    Nd1 O3W H31 . . 123.1(16) ?
    Nd1 O3W H32 . . 120.0(18) ?
    H31 O3W H32 . . 106(2) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O1W H11 Cl2 3_777 0.812(16) 2.389(2) 3.1940(10)
                                                  171(2)
    O1W H12 Cl1 2_666 0.808(16) 2.327(2) 3.1340(10)
                                                  177(3)
    O2W H21 Cl1 4_566 0.800(15) 2.380(2) 3.1530(10)
                                                  163.0(10)
    O2W H22 Cl2 1_555 0.813(16) 2.364(2) 3.1700(10)
                                                  171(2)
    O3W H31 Cl2 3_667 0.819(16) 2.438(2) 3.2330(10)
                                                  163(2)
    O3W H32 Cl1 3_666 0.793(16) 2.370(2) 3.1620(10)
                                                  176(2)
_iucr_refine_instructions_details
;
TITL NdCl3O6H12_100K in P2/n
CELL  0.71073   7.9850   6.5561   9.6727   90.000   93.655   90.000
ZERR     2.00   0.0003   0.0002   0.0004    0.000    0.004    0.000
LATT   1
SYMM  1/2 - X,   Y, 1/2 - Z
SFAC  H    O    CL   ND
UNIT  24   12   6    2
MERG   2
DFIX   0.84 0.02 O1W H11
DFIX   0.84 0.02  O1W H12
DFIX   0.84 0.02  O2W H21
DFIX   0.84 0.02  O2W H22
DFIX   0.84 0.02  O3W H31
DFIX   0.84 0.02  O3W H32
FMAP   2
PLAN    3
SIZE     0.01   0.04   0.06
ACTA    60.00
HTAB    2.00000
BOND   $H
CONF
LIST   4
WPDB  -2
WGHT     0.00970     0.06980
L.S.  10
TEMP  -173.00
FVAR     2.10582
ND1   4    0.750000    0.647838    0.750000    10.50000    0.00512    0.00595 =
        0.00569    0.00000    0.00049    0.00000
CL1   3    0.759584    0.328663    0.555538    11.00000    0.01099    0.00978 =
        0.00978   -0.00203    0.00144   -0.00070
CL2   3    0.750000    0.876741    1.250000    10.50000    0.00898    0.01216 =
        0.01075    0.00000    0.00065    0.00000
O1W   2    0.915524    0.925900    0.855590    11.00000    0.00877    0.00987 =
        0.01517   -0.00431    0.00264   -0.00165
H11   1    1.005026    0.963700    0.824735    11.00000    0.03348
H12   1    0.871438    1.033070    0.880407    11.00000    0.03184
O2W   2    0.605315    0.800218    0.941519    11.00000    0.00999    0.01384 =
        0.01016   -0.00278    0.00314   -0.00184
H21   1    0.509381    0.760474    0.953499    11.00000    0.03016
H22   1    0.644842    0.833361    1.019669    11.00000    0.02977
O3W   2    0.452853    0.545726    0.718182    11.00000    0.00854    0.01175 =
        0.01384    0.00218   -0.00175   -0.00163
H31   1    0.419045    0.429172    0.735821    11.00000    0.02906
H32   1    0.395678    0.582771    0.648925    11.00000    0.03350
HKLF 4
END
;
