Syntheses, Structures, and Characteristics of Four New Metal‒Organic Frameworks Based on Flexible Tetrapyridines and Aromatic Polycarboxylate Acids
Hu, Jin-Song; Yao, Xiao-Qiang; Zhang, Ming-Dao; Qin, Ling; Li, Yi-Zhi; Guo, Zi-Jian; Zheng, He-Gen; Xue, Zi-Ling; Crystal Growth & Design 12 (2012) 3426–; doi:10.1021/cg201362x

data_4506595
_publ_section_title
;
 Syntheses, Structures, and Characteristics of Four New Metal--Organic
 Frameworks Based on Flexible Tetrapyridines and Aromatic
 Polycarboxylate Acids
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3426
_journal_paper_doi               10.1021/cg201362x
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C43 H30 Co3 N4 O17'
_chemical_formula_sum            'C43 H30 Co3 N4 O17'
_chemical_formula_weight         1051.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 95.256(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5307(14)
_cell_length_b                   14.028(2)
_cell_length_c                   36.112(5)
_cell_measurement_reflns_used    8434
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.26
_cell_volume                     4807.8(12)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1017
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            23380
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
;
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8420
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0700P)^2^+0.9008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                6812
_reflns_number_total             8420
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4506139
_cod_data_source_file            cg201362x_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        4807.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4506595