The rational synthesis of (10,3)-type MOFs based on tetranuclear [W(Mo)OS3Cu3]+ secondary building units
Yao, Xiao-Qiang; Pan, Zhao-Rui; Hu, Jin-Song; Li, Yi-Zhi; Guo, Zi-Jian; Zheng, He-Gen; Chemical Communications (Cambridge, United Kingdom) 47 (2011) 10049–10051; doi:10.1039/c1cc12691a

data_7106809
_publ_section_title
;
 The rational synthesis of (10,3)-type MOFs based on tetranuclear [W(Mo)OS3Cu3]+
 secondary building units
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   36
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              10049
_journal_page_last               10051
_journal_paper_doi               10.1039/c1cc12691a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'C27 H21.60 Br Cu3 N7 O1.30 S3 W, C3 H7 N O, 0.7(H2 O)'
_chemical_formula_sum            'C30 H30 Br Cu3 N8 O3 S3 W'
_chemical_formula_weight         1101.18
_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                 128.195(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.3848(11)
_cell_length_b                   9.3228(13)
_cell_length_c                   30.230(2)
_cell_measurement_reflns_used    5811
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.173
_cell_measurement_theta_min      2.179
_cell_volume                     8280.4(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21700
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    5.445
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                5543
_reflns_number_total             8113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12691a.txt
_cod_data_source_block           cluster2
_cod_original_cell_volume        8280.3(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7106809