CuBi7I19(C4H8O3H)3(C4H8O3H2), a Novel Complex Bismuth Iodide Containing One-Dimensional [CuBi5I19]3-Chains
Claus Feldmann; Inorganic Chemistry 40 (2001) 818–819; doi:10.1021/ic000713i

data_4319235
_publ_author_name                'Claus Feldmann'
_publ_contact_author
;
     'Feldmann, Claus'
      Philips Research Laboratories
      Weisshausstrasse 2
      D-52066 Aachen
      Germany
;
_publ_contact_author_email       claus.feldmann@philips.com
_publ_contact_author_fax         '++49 241 6003 465'
_publ_contact_author_phone       '++49 241 6003 616'
_publ_section_title
;
 CuBi7I19(C4H8O3H)3(C4H8O3H2), a Novel Complex Bismuth Iodide Containing
 One-Dimensional [CuBi5I19]3-Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              818
_journal_page_last               819
_journal_paper_doi               10.1021/ic000713i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C16 Bi7 Cu I19 O12'
_chemical_formula_weight         4321.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1379(6)
_cell_length_b                   18.6602(7)
_cell_length_c                   26.8098(10)
_cell_measurement_temperature    293(2)
_cell_volume                     8033.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54224
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    22.865
_exptl_crystal_density_diffrn    3.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7236
_refine_diff_density_max         5.327
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.352
_refine_ls_extinction_coef       0.000106(9)
_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   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         10510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.163
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                5982
_reflns_number_total             10510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000713i.cif
_cod_data_source_block           h78b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Cu Bi7 I19 O12 C16'
_cod_database_code               4319235