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_4329693
_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            'C32 H76 Cu13 Mo24 N48 O104 P2'
_chemical_formula_weight         5987.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.144(7)
_cell_angle_beta                 64.567(7)
_cell_angle_gamma                67.516(7)
_cell_formula_units_Z            1
_cell_length_a                   15.325(6)
_cell_length_b                   16.472(6)
_cell_length_c                   17.072(6)
_cell_measurement_reflns_used    3368
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.836
_cell_measurement_theta_min      2.322
_cell_volume                     3516(2)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17464
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    4.122
_exptl_absorpt_correction_T_max  0.5241
_exptl_absorpt_correction_T_min  0.4379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.828
_exptl_crystal_description       block
_exptl_crystal_F_000             2851
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.349
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         12028
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+31.0418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                8614
_reflns_number_total             12028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3003299_si_001.cif
_cod_data_source_block           complex1
_cod_database_code               4329693