Multidimensional open-frameworks: combinations of one-dimensional channels and two-dimensional layers in novel BI/M oxo-chlorides.
Lü, Minfeng; Aliev, Almaz; Olchowka, Jacob; Colmont, Marie; Huvé, Marielle; Wickleder, Claudia; Mentré, Olivier; Inorganic chemistry 53 (2014) 528–536; doi:10.1021/ic402578m

data_4337482
_publ_section_title
;
 Multidimensional open-frameworks: combinations of one-dimensional
 channels and two-dimensional layers in novel BI/M oxo-chlorides.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              528
_journal_page_last               536
_journal_paper_doi               10.1021/ic402578m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Bi9 Cl5 Mn0.821 O12 Pb0.179'
_chemical_formula_weight         2332.3
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8695(2)
_cell_length_b                   31.737(2)
_cell_length_c                   15.7602(7)
_cell_measurement_temperature    293
_cell_volume                     1935.45(18)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.84
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5015
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    84.313
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.2964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    8.0014
_exptl_crystal_description       transparent
_exptl_crystal_F_000             3853
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.018
_refine_diff_density_max         4.81
_refine_diff_density_min         -4.75
_refine_ls_extinction_coef       60(10)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.08
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_number_constraints    10
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.0484
_refine_ls_shift/su_mean         0.0038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                1039
_reflns_number_total             1189
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic402578m_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1935.4(2)
_cod_original_sg_symbol_Hall     '-C -2x;-2yc;-2zc'
_cod_database_code               4337482