Revised Bismuth Chloroselenite System: Evidence of a Noncentrosymmmetric Structure with a Giant Unit Cell
Aliev, Almaz; Kovrugin, V. M.; Colmont, Marie; Terryn, Christine; Huvé, Marielle; Siidra, O. I.; Krivovichev, S. V.; Mentré, Olivier; Crystal Growth & Design 14 (2014) 3026–; doi:10.1021/cg500293w

data_4510599
_publ_section_title
;
 Revised Bismuth Chloroselenite System: Evidence of a Noncentrosymmmetric
 Structure with a Giant Unit Cell
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3026
_journal_paper_doi               10.1021/cg500293w
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'Bi Cl O3 Se'
_chemical_formula_weight         371.4
_chemical_name_systematic        ' ?'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 135.0000(17)
_cell_angle_gamma                90
_cell_formula_units_Z            192
_cell_length_a                   22.7052(3)
_cell_length_b                   76.785(4)
_cell_length_c                   16.0550(3)
_cell_measurement_temperature    293
_cell_volume                     19792.3(13)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.95
_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  0.0962
_diffrn_reflns_av_sigmaI/netI    0.1157
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       96
_diffrn_reflns_limit_k_min       -96
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            242854
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    52.079
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.9805
_exptl_crystal_description       'square platelet'
_exptl_crystal_F_000             30336
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.046
_refine_diff_density_max         5.39
_refine_diff_density_min         -4.51
_refine_ls_abs_structure_details
'  15341 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.902(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.63
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_number_constraints    2
_refine_ls_number_parameters     1396
_refine_ls_number_reflns         35097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.2056
_refine_ls_shift/su_mean         0.0301
_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          0.0645
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                20337
_reflns_number_total             35097
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg500293w_si_002.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/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4510598--4510600.cif.
;
_cod_original_cell_volume        19792.4(12)
_cod_original_formula_sum        'Bi1 Cl1 O3 Se1'
_cod_database_code               4510599