Molecular Packing Variation of Crimpled 2D Layers and 3D Uncommon 65.8 Topology: Effect of Ligand on the Construction of Metal−Quinoline-6-carboxylate Polymers
Hu, Sheng; Zou, Hua-Hong; Zeng, Ming-Hua; Wang, Qiang-Xin; Liang, Hong; Crystal Growth & Design 8 (2008) 2346–; doi:10.1021/cg701153z

data_4503470
_publ_section_title
;
 Molecular Packing Variation of Crimpled 2D Layers and 3D Uncommon 65.8
 Topology: Effect of Ligand on the Construction of
 Metal&#x2212;Quinoline-6-carboxylate Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2346
_journal_paper_doi               10.1021/cg701153z
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C40 H24 Co2 N4 O8'
_chemical_formula_weight         806.49
_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                 94.7500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4854(7)
_cell_length_b                   14.1581(9)
_cell_length_c                   24.8278(17)
_cell_measurement_temperature    293(2)
_cell_volume                     3322.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11031
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.8741
_exptl_absorpt_correction_T_min  0.7550
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0518P)^2^+5.1062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                5235
_reflns_number_total             6357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701153z-file003.cif
_cod_data_source_block           co
_cod_database_code               4503470