New 3D bismuth-oxo coordination polymers containing terephthalate-based ligands: observation of Bi2O2-layer and Bi4O3-chain motifs
Wibowo, Arief C.; Smith, Mark D.; zur Loye, Hans-Conrad; CrystEngComm 13 (2011) 426–; doi:10.1039/c0ce00650e

data_7205489
_publ_section_title
;
 New 3D bismuth-oxo coordination polymers containing
 terephthalate-based ligands: observation of Bi2O2-layer and
 Bi4O3-chain motifs
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              426
_journal_paper_doi               10.1039/c0ce00650e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C8 H4 Bi2 O6'
_chemical_formula_sum            'C8 H4 Bi2 O6'
_chemical_formula_weight         614.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 98.5820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   10.0998(7)
_cell_length_b                   12.1043(8)
_cell_length_c                   11.8472(8)
_cell_measurement_reflns_used    5335
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.368
_cell_measurement_theta_min      2.474
_cell_volume                     1432.12(17)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23035
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    36.822
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.275
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0299P)^2^+6.1782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                2658
_reflns_number_total             3075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00650E.TXT
_cod_data_source_block           acw3022
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7205489