Anionic templating in a new layered bismuth tellurium oxychloride, Bi3Te4O10Cl5.
Kim, Min Kyung; Jo, Vinna; Lee, Dong Woo; Ok, Kang Min; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6037–6042; doi:10.1039/b927286k

data_7025364
_publ_section_title
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 Anionic templating in a new layered bismuth tellurium oxychloride,
 Bi3Te4O10Cl5.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6037
_journal_page_last               6042
_journal_paper_doi               10.1039/b927286k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'Bi3 Cl5 O10 Te4'
_chemical_formula_weight         1474.59
_chemical_name_systematic
;
Bismusth Tellurium Oxychloride
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.336(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.372(3)
_cell_length_b                   4.1004(7)
_cell_length_c                   13.301(2)
_cell_measurement_temperature    298.0(2)
_cell_volume                     829.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1891
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    39.482
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS(Blessing, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.983
_refine_diff_density_min         -4.351
_refine_diff_density_rms         0.633
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+462.6216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                668
_reflns_number_total             696
_reflns_threshold_expression     >2\(I)
_cod_data_source_file            b927286k.txt
_cod_data_source_block           Bi3Te4O10Cl5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7025364