Two Triazole-Based Metal-Organic Frameworks Constructed from Nanosized Cu20 and Cu30 Wheels
Chan-Zi Ruan; Ru Wen; Min-Xia Liang; Xiang-Jian Kong; Yan-Ping Ren; La-Sheng Long; Rong-Bin Huang; Lan-Sun Zheng; Inorganic Chemistry 51 (2012) 7587–7591; doi:10.1021/ic3003299

data_4329694
_publ_section_title
;
 Two Triazole-Based Metal-Organic Frameworks Constructed from Nanosized
 Cu20 and Cu30 Wheels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7587
_journal_page_last               7591
_journal_paper_doi               10.1021/ic3003299
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C72 H103 Cu12 Mo36 N36 O149 P3'
_chemical_formula_weight         8166.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   none
_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            12
_cell_length_a                   20.758(12)
_cell_length_b                   20.758(12)
_cell_length_c                   158.36(13)
_cell_measurement_reflns_used    8264
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.318
_cell_measurement_theta_min      2.275
_cell_volume                     59095(7)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.1110
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       180
_diffrn_reflns_limit_l_min       -186
_diffrn_reflns_number            44819
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  0.6318
_exptl_absorpt_correction_T_min  0.5320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.754
_exptl_crystal_description       block
_exptl_crystal_F_000             46608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.390
_refine_diff_density_min         -2.755
_refine_diff_density_rms         0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         11524
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1423
_refine_ls_shift/su_max          0.119
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+8590.3711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2777
_refine_ls_wR_factor_ref         0.2938
_reflns_number_gt                9234
_reflns_number_total             11524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3003299_si_002.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        59094(68)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4329694