Syntheses, Structures, and Photochemical Properties of Six New Metal−Organic Frameworks Based on Aromatic Dicarboxylate Acids and V-Shaped Imidazole Ligands
Hu, Jin-Song; Shang, Yong-Jia; Yao, Xiao-Qiang; Qin, Ling; Li, Yi-Zhi; Guo, Zi-Jian; Zheng, He-Gen; Xue, Zi-Ling; Crystal Growth & Design 10 (2010) 4135–; doi:10.1021/cg1008208

data_4501985
_publ_section_title
;
 Syntheses, Structures, and Photochemical Properties of Six New
 Metal&#x2212;Organic Frameworks Based on Aromatic Dicarboxylate Acids and
 V-Shaped Imidazole Ligands
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4135
_journal_paper_doi               10.1021/cg1008208
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C54 H44 N9 O13 Zn2'
_chemical_formula_sum            'C54 H44 N9 O13 Zn2'
_chemical_formula_weight         1157.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.3863(17)
_cell_length_b                   18.3863(17)
_cell_length_c                   61.935(12)
_cell_measurement_reflns_used    2643
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15.05
_cell_measurement_theta_min      2.22
_cell_volume                     20938(5)
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1171
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            49009
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9520
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4611
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                2118
_reflns_number_total             4611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1008208_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        20937(5)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4501985