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_4510598
_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            'Bi6 Cl10 O12 Se4'
_chemical_formula_weight         2116.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.639(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.460(2)
_cell_length_b                   8.4012(9)
_cell_length_c                   15.3370(18)
_cell_measurement_temperature    293
_cell_volume                     2587.6(5)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34697
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    47.365
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.4303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.42
_refine_diff_density_min         -2.95
_refine_ls_extinction_coef       70(13)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.46
_refine_ls_goodness_of_fit_ref   1.76
_refine_ls_number_constraints    2
_refine_ls_number_parameters     299
_refine_ls_number_reflns         7843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.0248
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                6363
_reflns_number_total             7843
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg500293w_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/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        2587.7(5)
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               4510598