A series of five divalent zinc and cadmium coordination polymers based on a new bifunctional ligand: syntheses, crystal structures, and properties
Ji, Can; Li, Bo; Ma, Ming-Li; Zang, Shuang-Quan; Hou, Hong-Wei; Mak, Thomas C. W.; CrystEngComm 14 (2012) 3951–; doi:10.1039/c2ce06720j

data_7207974
_publ_section_title
;
 A series of five divalent zinc and cadmium coordination polymers based on
 a new bifunctional ligand: syntheses, crystal structures, and properties
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3951
_journal_paper_doi               10.1039/c2ce06720j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C21 H16 Cd N4 O4'
_chemical_formula_sum            'C21 H16 Cd N4 O4'
_chemical_formula_weight         500.78
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.143(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.3069(15)
_cell_length_b                   10.2826(7)
_cell_length_c                   17.8765(12)
_cell_measurement_reflns_used    2752
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.2482
_cell_measurement_theta_min      3.0729
_cell_volume                     3866.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6902
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.8263
_exptl_absorpt_correction_T_min  0.8001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2009)
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0263P)^2^+0.4921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                2598
_reflns_number_total             3401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06720j.txt
_cod_data_source_block           5
_cod_original_sg_symbol_Hall     ' -C 2yc'
_cod_original_sg_symbol_H-M      ' C 2/c'
_cod_database_code               7207974