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_4503469
_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 N4 O8 Zn2'
_chemical_formula_weight         819.37
_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                 96.082(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.450(3)
_cell_length_b                   14.239(4)
_cell_length_c                   24.811(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3319.7(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18513
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  0.8637
_exptl_absorpt_correction_T_min  0.5189
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+1.0856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                5018
_reflns_number_total             7202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701153z-file002.cif
_cod_data_source_block           zn
_cod_original_cell_volume        3319.8(15)
_cod_database_code               4503469