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_4337481
_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            'Bi6 Cl4 Na O7.5'
_chemical_formula_weight         1538.7
_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            8
_cell_length_a                   3.85170(10)
_cell_length_b                   45.4530(9)
_cell_length_c                   15.5814(3)
_cell_measurement_temperature    293
_cell_volume                     2727.86(10)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19816
_diffrn_reflns_theta_full        33.1
_diffrn_reflns_theta_max         33.1
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    77.972
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    7.4907
_exptl_crystal_description       transparent
_exptl_crystal_F_000             5096
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.72
_refine_diff_density_min         -2.98
_refine_ls_extinction_coef       102(11)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.40
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_number_constraints    15
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.0461
_refine_ls_shift/su_mean         0.0031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0258
_refine_ls_wR_factor_ref         0.0271
_reflns_number_gt                2484
_reflns_number_total             2988
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic402578m_si_001.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_sg_symbol_Hall     '-C -2x;-2yc;-2zc'
_cod_original_formula_sum        'Bi6 Cl4 Na1 O7.5'
_cod_database_code               4337481