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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section A. It has been peer reviewed under the auspices  #
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data_KMnO4_KClO4
_audit_creation_method     'manual editing'
_journal_date_recd_electronic     2003-12-17
_journal_date_accepted     2004-06-22
_journal_name_full     'Acta Crystallographica, Section A'
_journal_year     2004
_journal_volume     60
_journal_issue      5
_journal_page_first     494
_journal_page_last     501
_journal_paper_category     FA
_publ_contact_author_name     'Dr. D. Marabello'
_publ_contact_author_address
;  Dipartimento di Chimica I.F.M.
  Via P. Giuria 7
  10125 TORINO
;
_publ_contact_author_email     domenica.marabello@unito.it
_publ_contact_author_fax     39E306(11)
_publ_contact_author_phone     39E306(11)
_publ_section_title
;An experimental (120 K) and theoretical electron density study
 of KMnO4 and KClO4
;
loop_
    _publ_author_name
    _publ_author_address
    'Marabello, Domenica' 'Gervasio, Giuliana'
; Dipartimento di Chimica I.F.M.
  Via P. Giuria 7
  10125 TORINO, Italy
;
 'Bianchi, Riccardo'
    'Cargnoni, Fausto'
; CNR-Istituto di Scienze e Tecnologie Molecolari
 via Golgi 19
 20133 MILANO, Italy
;
data_KMnO4
_journal_date_recd_electronic     2003-12-17
_journal_date_accepted     2004-06-22
_journal_name_full     'Acta Crystallographica, Section A'
_journal_year     2004
_journal_volume     60
_journal_issue      5
_journal_page_first     494
_journal_page_last     501
_journal_paper_category     FA
_symmetry_space_group_name_H-M     'P n m a'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z'
    'x+1/2, -y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z'
    '-x-1/2, y-1/2, z-1/2'
_cell_length_a     9.0509(7)
_cell_length_b     5.6381(4)
_cell_length_c     7.3582(5)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     375.49(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     12606
_cell_measurement_theta_min     2.3
_cell_measurement_theta_max     46.7
_cell_measurement_temperature     120(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     'dark violet'
_exptl_crystal_size_max     0.17
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.28
_exptl_crystal_density_diffrn     2.796
_exptl_crystal_F_000     304
_exptl_absorpt_coefficient_mu     4.474
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_correction_T_min     0.833
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Siemens P4 with Apex detector'
_diffrn_measurement_method     phiscan
_diffrn_reflns_number     18417
_diffrn_reflns_av_R_equivalents     0.0317
_diffrn_reflns_theta_min     2.25
_diffrn_reflns_theta_max     46.76
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_reflns_number_total     1791
_reflns_number_observed     1704
_reflns_observed_criterion     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0194
_refine_ls_wR_factor_all     0.0179
_refine_ls_goodness_of_fit_all     0.943
_refine_ls_number_reflns     1791
_refine_ls_number_parameters     97
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     w=1/σ2
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/esd_max     0.01
_refine_ls_extinction_method     isotropic
_refine_ls_extinction_coef     0.941
_computing_data_collection     SMART
_computing_cell_refinement     SAINT
_computing_data_reduction     SAINT
_computing_structure_refinement     'VALRAY (Stewart, Spackman, 1983)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_adp_type
    _atom_site_type_symbol
    K 0.31877 0.250000 0.65798 Uani K
    Mn 0.43748 0.250000 0.19264 Uani Mn
    O1 0.3107 0.250000 0.0385 Uani O
    O2 0.5998 0.250000 0.1022 Uani O
    O3 0.41857 0.0164 0.3186 Uani O
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
    K 0.01121 0.02346 0.01366 0.00000 -0.00015 0.00000
    Mn 0.01008 0.01238 0.00980 0.00000 0.00009 0.00000
    O1 0.0254 0.0277 0.0159 0.00000 -0.0110 0.00000
    O2 0.0174 0.0365 0.0289 0.00000 0.0124 0.00000
    O3 0.0191 0.0133 0.0196 -0.0004 -0.0019 -0.0050
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    K O3 1_555 2.9643
    K O1 1_556 2.801
    K O3 4_556 2.8173
    K O3 2_656 2.8753
    K O2 3_555 2.755
    Mn O1 1_555 1.613
    Mn O2 1_555 1.613
    Mn O3 1_555 1.6195
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
    O3 K O1 1_555 1_556 148.22
    O3 K O3 1_555 4_556 63.74
    O3 K O3 1_555 2_656 109.99
    O3 K O2 1_555 3_555 68.53
    O1 K O3 1_556 4_556 87.75
    O1 K O3 1_556 2_656 64.51
    O1 K O2 1_556 3_555 132.51
    O3 K O3 4_556 2_656 109.07
    O3 K O2 4_556 3_555 130.50
    O3 K O2 2_656 3_555 75.41
    O1 Mn O2 1_555 1_555 110.95
    O1 Mn O3 1_555 1_555 109.10
    O2 Mn O3 1_555 1_555 109.42
    O3 Mn O3 1_555 6_565 108.82
data_KClO4
_journal_date_recd_electronic     2003-12-17
_journal_date_accepted     2004-06-22
_journal_name_full     'Acta Crystallographica, Section A'
_journal_year     2004
_journal_volume     60
_journal_issue      5
_journal_page_first     494
_journal_page_last     501
_journal_paper_category     FA
_symmetry_space_group_name_H-M     'P n m a'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z'
    'x+1/2, -y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z'
    '-x-1/2, y-1/2, z-1/2'
_cell_length_a     8.7684(3)
_cell_length_b     5.6237(2)
_cell_length_c     7.2039(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     355.23(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     13489
_cell_measurement_theta_min     2.3
_cell_measurement_theta_max     45.6
_cell_measurement_temperature     120(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     'incolor'
_exptl_crystal_size_max     0.22
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.34
_exptl_crystal_density_diffrn     2.591
_exptl_crystal_F_000     272
_exptl_absorpt_coefficient_mu     2.092
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_correction_T_min     0.865
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Siemens P4 with Apex detector'
_diffrn_measurement_method     phiscan
_diffrn_reflns_number     15985
_diffrn_reflns_av_R_equivalents     0.0253
_diffrn_reflns_theta_min     2.32
_diffrn_reflns_theta_max     45.61
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     12
_reflns_number_total     1604
_reflns_number_observed     1518
_reflns_observed_criterion     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0161
_refine_ls_wR_factor_all     0.0149
_refine_ls_goodness_of_fit_all     1.020
_refine_ls_number_reflns     1604
_refine_ls_number_parameters     92
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/σ2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/esd_max     0.01
_refine_ls_extinction_method     isotropic
_refine_ls_extinction_coef     0.846
_computing_data_collection     SMART
_computing_cell_refinement     SAINT
_computing_data_reduction     SAINT
_computing_structure_refinement     'VALRAY (Stewart, Spackman, 1983)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_adp_type
    _atom_site_type_symbol
    K 0.31965 0.250000 0.66139 Uani K
    Cl 0.43049 0.250000 0.18838 Uani Cl
    O1 0.3060 0.250000 0.0571 Uani O
    O2 0.5746 0.250000 0.0939 Uani O
    O3 0.41911 0.0406 0.3056 Uani O
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
    K 0.01024 0.01461 0.01239 0.00000 -0.00033 0.00000
    Cl 0.00852 0.00966 0.00890 0.00000 0.00012 0.00000
    O1 0.0127 0.0241 0.0207 0.00000 -0.0082 0.00000
    O2 0.0152 0.0180 0.0125 0.00000 -0.0057 0.00000
    O3 0.0159 0.0112 0.0144 -0.0001 -0.0012 0.0036
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    K O3 1_555 2.9525
    K O1 1_556 2.853
    K O3 4_556 2.8239
    K O3 2_656 2.8518
    K O2 3_555 2.829
    Cl O1 1_555 1.4445
    Cl O2 1_555 1.435
    Cl O3 1_555 1.4524
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
    O3 K O1 1_555 1_556 151.62
    O3 K O3 1_555 4_556 66.59
    O3 K O3 1_555 2_656 107.73
    O3 K O2 1_555 3_555 70.12
    O1 K O3 1_556 4_556 87.13
    O1 K O3 1_556 2_656 66.75
    O1 K O2 1_556 3_555 128.15
    O3 K O3 4_556 2_656 103.48
    O3 K O2 4_556 3_555 132.15
    O3 K O2 2_656 3_555 71.28
    O1 Cl O2 1_555 1_555 110.79
    O1 Cl O3 1_555 1_555 109.19
    O2 Cl O3 1_555 1_555 109.64
    O3 Cl O3 1_555 6_565 108.34
