Rigidity versus Flexibility of Ligands in the Assembly of Entangled Coordination Polymers Based on Bi- and Tetra Carboxylates and N-Donor Ligands
Wang, Shu-Long; Hu, Fei-Long; Zhou, Ju-Ying; Zhou, Yan; Huang, Qin; Lang, Jian-Ping; Crystal Growth & Design 15 (2015) 4087–; doi:10.1021/acs.cgd.5b00642

data_4513333
_publ_section_title
;
 Rigidity versus Flexibility of Ligands in the Assembly of Entangled
 Coordination Polymers Based on Bi- and Tetra Carboxylates and N-Donor
 Ligands
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4087
_journal_paper_doi               10.1021/acs.cgd.5b00642
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C42 H30 N4 O11 Zn'
_chemical_formula_weight         832.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_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                75.014(8)
_cell_angle_beta                 76.456(8)
_cell_angle_gamma                82.337(7)
_cell_formula_units_Z            2
_cell_length_a                   9.8893(9)
_cell_length_b                   12.2772(11)
_cell_length_c                   15.8563(16)
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.9250
_cell_measurement_theta_min      3.3250
_cell_volume                     1802.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1193
_diffrn_reflns_av_sigmaI/netI    0.1751
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16198
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.9284
_exptl_absorpt_correction_T_min  0.8638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0747
_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^)+(0.0464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                3259
_reflns_number_total             6350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00642_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 4513327--4513333.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513333