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_7205853
_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 H10 Ba N2 O8'
_chemical_formula_weight         447.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           46
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 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            4
_cell_length_a                   17.4216(10)
_cell_length_b                   10.6092(6)
_cell_length_c                   7.4959(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1385.46(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4981
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    2.914
_exptl_absorpt_correction_T_max  0.4752
_exptl_absorpt_correction_T_min  0.3886
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1671
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.3832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0389
_reflns_number_gt                1648
_reflns_number_total             1671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00884b.txt
_cod_data_source_block           123
_cod_original_sg_symbol_H-M      Ima2
_cod_database_code               7205853