Polycarboxylate anions effect on the structures of a series of transition metal-based coordination polymers: Syntheses, crystal structures and bioactivities
Bing-Jun Zhang; Cui-Juan Wang; Guang-Mei Qiu; Shuai Huang; Xian-Li Zhou; Jie Weng; Yao-Yu Wang; Inorganica Chimica Acta 397 (2013) 48–59; doi:10.1016/j.ica.2012.11.018

data_1513024
_publ_section_title
;
 Polycarboxylate anions effect on the structures of a series of transition
 metal-based coordination polymers: Syntheses, crystal structures and
 bioactivities
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              48
_journal_page_last               59
_journal_paper_doi               10.1016/j.ica.2012.11.018
_journal_volume                  397
_journal_year                    2013
_chemical_formula_sum            'C19 H15 Cd N2 O3.5'
_chemical_formula_weight         439.73
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1825(8)
_cell_length_b                   17.9582(8)
_cell_length_c                   14.9933(5)
_cell_measurement_reflns_used    3373
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.72
_cell_volume                     3818.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22651
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.7362
_exptl_absorpt_correction_T_min  0.5047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.629
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+6.7984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                2132
_reflns_number_total             3373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-397-48-59-4.cif
_cod_data_source_block           liu_20111227d
_cod_original_sg_symbol_H-M      pccn
_cod_original_formula_sum        'C19 H15 Cd N2 O3.50'
_cod_database_code               1513024