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_4327022
_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            'C72 H82 Mn5 N40 O10'
_chemical_formula_weight         1942.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 131.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.795(7)
_cell_length_b                   15.904(3)
_cell_length_c                   26.761(5)
_cell_measurement_reflns_used    14503
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.57
_cell_volume                     11687(7)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51411
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.9385
_exptl_absorpt_correction_T_min  0.8215
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       flake
_exptl_crystal_F_000             3996
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         14503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1765P)^2^+3.3485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.2598
_reflns_number_gt                10897
_reflns_number_total             14503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201883f_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        11688(4)
_cod_database_code               4327022