N-donor ligand mediated assembly of divalent zinc and cadmium coordination polymers based on 2,3,2′,3′-thiaphthalic acid: structures and properties
Li, Jia-Bin; Dong, Xi-Yan; Cao, Li-Hui; Zang, Shuang-Quan; Mak, Thomas C. W.; CrystEngComm 14 (2012) 4444–; doi:10.1039/c2ce06705f

data_7208057
_publ_section_title
;
 N-donor ligand mediated assembly of divalent zinc and cadmium
 coordination polymers based on 2,3,2&#x2032;,3&#x2032;-thiaphthalic acid:
 structures and properties
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4444
_journal_paper_doi               10.1039/c2ce06705f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C30 H20 Cd2 N4 O8 S'
_chemical_formula_weight         821.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.418(2)
_cell_length_b                   14.628(3)
_cell_length_c                   20.288(6)
_cell_measurement_reflns_used    7120
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1862
_cell_measurement_theta_min      2.0698
_cell_volume                     2920.0(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28641
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2009)
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.622
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0769
_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^)+(0.0886P)^2^+8.1160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                4489
_reflns_number_total             5137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06705f.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2920.0(12)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7208057