Poly[bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(μ~6~-2,4,6-trimethylbenzene-1,3,5-tricarboxylato)tricadmium(II)], a two-dimensional `Kagomé dual' (kgd) sheet structure
Guo, Jie; Zhang, Liang-Liang; He, Hai-Yan; Li, Xiao-Wei; Sun, Di; Acta Crystallographica Section C 67 (2011) m387–m390; doi:10.1107/S0108270111048591

data_2018334
_publ_section_title
;
 Poly[bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(\m~6~-2,4,6-trimethylbenzene-1,3,5-tricarboxylato)tricadmium(II)],
 a two-dimensional `Kagom\'e dual' (kgd) sheet structure
;
_journal_coeditor_code           SK3421
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m387
_journal_page_last               m390
_journal_paper_doi               10.1107/S0108270111048591
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd3 (C12 H9 O6)2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C44 H34 Cd3 N4 O12'
_chemical_formula_sum            'C44 H34 Cd3 N4 O12'
_chemical_formula_weight         1147.95
_chemical_name_systematic
;
Poly[bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(\m~6~-2,4,6-
trimethylbenzene-1,3,5-tricarboxylato)tricadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.772(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.178(4)
_cell_length_b                   9.481(3)
_cell_length_c                   15.901(4)
_cell_measurement_reflns_used    5089
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      55.624
_cell_measurement_theta_min      4.443
_cell_volume                     2057.0(10)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10768
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_T_max  0.9097
_exptl_absorpt_correction_T_min  0.8558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0327P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                3371
_reflns_number_total             4037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3421.cif
_cod_data_source_block           I
_cod_original_cell_volume        2056.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018334
_cod_database_fobs_code          2018334