Coordination Polymers with Bulky Bis(imidazole) and Aromatic Carboxylate Ligands: Diversity in Metal-Containing Nodes and Three-Dimensional Net Topologies
Ke, Chun-Hung; Lin, Guan-Ru; Kuo, Bing-Chiuan; Lee, Hon Man; Crystal Growth & Design 12 (2012) 3758–; doi:10.1021/cg300559p

data_4506390
_publ_section_title
;
 Coordination Polymers with Bulky Bis(imidazole) and Aromatic Carboxylate
 Ligands: Diversity in Metal-Containing Nodes and Three-Dimensional Net
 Topologies
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3758
_journal_paper_doi               10.1021/cg300559p
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C76 H52 Cd3 N12 O16 S2'
_chemical_formula_sum            'C76 H52 Cd3 N12 O16 S2'
_chemical_formula_weight         1790.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.996(8)
_cell_angle_beta                 72.805(7)
_cell_angle_gamma                83.954(7)
_cell_formula_units_Z            1
_cell_length_a                   9.6879(10)
_cell_length_b                   13.4937(15)
_cell_length_c                   14.8574(16)
_cell_measurement_reflns_used    2171
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      2.5
_cell_volume                     1829.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27690
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.53
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.8329
_exptl_absorpt_correction_T_min  0.8177
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                5978
_reflns_number_total             9635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300559p_si_004.cif
_cod_data_source_block           chk526b
_cod_database_code               4506390