Two novel coordination polymers constructed from 2,2′-bipyridine-3,3′-dicarboxylic acid 1,1′-dioxide ligands
Tang, Yun-Zhi; Zhou, Man; Wen, He-Rui; Cao, Zan; Wang, Xiao-Wei; Huang, Suai; CrystEngComm 13 (2011) 3040–; doi:10.1039/c0ce00884b

data_7205854
_publ_section_title
;
 Two novel coordination polymers constructed from
 2,2&#x2032;-bipyridine-3,3&#x2032;-dicarboxylic acid
 1,1&#x2032;-dioxide ligands
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              3040
_journal_paper_doi               10.1039/c0ce00884b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C12 H8 Cu N2 O7'
_chemical_formula_weight         355.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.831(2)
_cell_length_b                   13.831(2)
_cell_length_c                   27.458(8)
_cell_measurement_temperature    296(2)
_cell_volume                     5252.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16705
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  0.8090
_exptl_absorpt_correction_T_min  0.5146
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1435
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+15.1334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                1073
_reflns_number_total             1435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00884b.txt
_cod_data_source_block           Cu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_cell_volume        5252.4(19)
_cod_original_sg_symbol_H-M      I4(1)/acd
_cod_database_code               7205854