Metal-Organic Frameworks Based on Unprecedented Trinuclear and Pentanuclear Metal-Tetrazole Clusters as Secondary Building Units
Seok Jeong; Xiaokai Song; Sehyun Jeong; Minhak Oh; Xinfang Liu; Dongwook Kim; Dohyun Moon; Myoung Soo Lah; Inorganic Chemistry 50 (2011) 12133–12140; doi:10.1021/ic201883f

data_4327021
_publ_section_title
;
 Metal-Organic Frameworks Based on Unprecedented Trinuclear and
 Pentanuclear Metal-Tetrazole Clusters as Secondary Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12133
_journal_page_last               12140
_journal_paper_doi               10.1021/ic201883f
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C45 H41 Mn3 N27 O4'
_chemical_formula_weight         1188.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   20.792(4)
_cell_length_b                   20.792(4)
_cell_length_c                   13.814(3)
_cell_measurement_reflns_used    5106
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.26
_cell_volume                     5171.8(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3, Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27598
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.8736
_exptl_absorpt_correction_T_min  0.8263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    0.763
_exptl_crystal_description       block
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;
;
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         4410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0813P)^2^+1.0589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                3244
_reflns_number_total             4410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201883f_si_001.cif
_cod_data_source_block           1
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_cod_database_code               4327021