A series of new copper iodobismuthates: structural relationships, optical band gaps affected by dimensionality, and distinct thermal stabilities.
Chai, Wen-Xiang; Wu, Li-Ming; Li, Jun-Qian; Chen, Ling; Inorganic chemistry 46 (2007) 8698–8704; doi:10.1021/ic700904d

data_4339559
_publ_section_title
;
 A series of new copper iodobismuthates: structural relationships, optical
 band gaps affected by dimensionality, and distinct thermal stabilities.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8698
_journal_page_last               8704
_journal_paper_doi               10.1021/ic700904d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C8 H12 Cu N4,Bi Cu I5'
_chemical_formula_sum            'C8 H12 Bi Cu2 I5 N4'
_chemical_formula_weight         1134.80
_chemical_name_common            'compound 3'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.506(6)
_cell_angle_gamma                90.458(5)
_cell_formula_units_Z            2
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_cell_length_b                   11.000(6)
_cell_length_c                   13.342(7)
_cell_measurement_reflns_used    3178
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0264
_cell_measurement_theta_min      3.0043
_cell_volume                     1139.4(10)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         25.02
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_exptl_absorpt_correction_T_max  0.2084
_exptl_absorpt_correction_T_min  0.1057
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         2.187
_refine_diff_density_min         -2.462
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_refine_ls_extinction_coef       0.0055(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         3978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                2997
_reflns_number_total             3978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700904d-file004.cif
_cod_data_source_block           3.CIF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_cell_volume        1139.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339559