The nature of the metal ions influenced formation of coordination polymers based on asymmetric semi-rigid 3-(4-carboxyphenoxy)phthalic acid with N-heterocyclic ligands
Jun Chen; Guo-Ping Yang; Wen-Huan Huang; Ling-Yan Pang; Cui-Ping Zhang; Yao-Yu Wang; Qi-Zhen Shi; Inorganica Chimica Acta 400 (2013) 7–12; doi:

data_1516921
_publ_section_title
;
 The nature of the metal ions influenced formation of coordination
 polymers based on asymmetric semi-rigid 3-(4-carboxyphenoxy)phthalic acid
 with N-heterocyclic ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              7
_journal_page_last               12
_journal_volume                  400
_journal_year                    2013
_chemical_formula_sum            'C28 H25 Cd N2 O9'
_chemical_formula_weight         645.90
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.410(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.164(4)
_cell_length_b                   9.2330(15)
_cell_length_c                   23.666(4)
_cell_measurement_temperature    296(2)
_cell_volume                     5424.5(15)
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13405
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.8362
_exptl_absorpt_correction_T_min  0.7474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1000P)^2^+0.3031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                3201
_reflns_number_total             4829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-400-7-12-1.cif
_cod_data_source_block           Complex1
_cod_original_cell_volume        5424.3(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1516921