Syntheses and Crystal Structures of a Series of Zn(II)/Cd(II) Coordination Polymers Constructed from a Flexible 6,6′-Dithiodinicotinic Acid
Zhang, Ya-Nan; Liu, Ping; Wang, Yao-Yu; Wu, Ling-Yue; Pang, Ling-Yan; Shi, Qi-Zhen; Crystal Growth & Design 11 (2011) 1531–; doi:10.1021/cg101433t

data_4500332
_publ_section_title
;
 Syntheses and Crystal Structures of a Series of Zn(II)/Cd(II)
 Coordination Polymers Constructed from a Flexible
 6,6&#x2032;-Dithiodinicotinic Acid
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1531
_journal_paper_doi               10.1021/cg101433t
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C30 H26 Cd N5 O5 S2'
_chemical_formula_sum            'C30 H26 Cd N5 O5 S2'
_chemical_formula_weight         713.08
_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                 114.387(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.328(6)
_cell_length_b                   13.794(6)
_cell_length_c                   22.592(8)
_cell_measurement_reflns_used    2383
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.845
_cell_measurement_theta_min      2.341
_cell_volume                     6054(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       \w
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15010
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_correction_T_min  0.7301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.780
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.559
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2619
_reflns_number_gt                3174
_reflns_number_total             5375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101433t_si_001.cif
_cod_data_source_block           4
_cod_original_cell_volume        6053(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500332