Nonpenetrating Architectures of Cd(II) Complexes Constructed by Bispyridyl-Substituted Diphthalic Diimide Ligands of Varied Geometry
Lü, Xing-Qiang; Jiang, Ji-Jun; Zhang, Li; Chen, Chun-Long; Su, Cheng-Yong; Kang, Bei-Sheng; Crystal Growth & Design 5 (2005) 419–; doi:10.1021/cg049693b

data_4504963
_publ_section_title
;
 Nonpenetrating Architectures of Cd(II) Complexes Constructed by
 Bispyridyl-Substituted Diphthalic Diimide Ligands of Varied Geometry
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              419
_journal_paper_doi               10.1021/cg049693b
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C43 H28 Cd Cl3 N8 O12'
_chemical_formula_weight         1067.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.694(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.917(4)
_cell_length_b                   26.670(9)
_cell_length_c                   15.241(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4469(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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23530
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.751
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+3.3472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                6343
_reflns_number_total             9646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049693bsi20040906_041712.cif
_cod_data_source_block           1
_cod_original_cell_volume        4469(2)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4504963