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_4510600
_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            'Bi10 Cl8 O36 Pb Se12'
_chemical_formula_weight         4104.1
_chemical_name_systematic        ' ?'
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      68
_symmetry_space_group_name_Hall  'C 2 2 -1ac'
_symmetry_space_group_name_H-M   'C c c b :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.819(6)
_cell_length_b                   17.871(7)
_cell_length_c                   15.857(6)
_cell_measurement_temperature    293
_cell_volume                     4483(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10469
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    53.165
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.2951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.0791
_exptl_crystal_description       transparent
_exptl_crystal_F_000             6976
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.058
_refine_diff_density_max         5.38
_refine_diff_density_min         -7.01
_refine_ls_extinction_coef       22(13)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    0.84
_refine_ls_goodness_of_fit_ref   0.92
_refine_ls_number_constraints    25
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.0285
_refine_ls_shift/su_mean         0.0026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                1504
_reflns_number_total             2253
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg500293w_si_004.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_sg_symbol_Hall     '-C -2xac;-2yc;-2za'
_cod_original_sg_symbol_H-M      'C 2/c 2/c 2/e'
_cod_original_formula_sum        'Bi10 Cl8 O36 Pb1 Se12'
_cod_database_code               4510600