Zn-BTC MOFs with active metal sites synthesized via a structure-directing approach for highly efficient carbon conversion
Xianqiang Huang; Yifa Chen; Zhengguo Lin; Xiaoqian Ren; Yuna Song; Zhenzhu Xu; Xinmei Dong; Xingguo Li; Changwen Hu; Bo Wang; Chem.Commun. 50 (2014) 2624–; doi:10.1039/c3cc49187k

data_7111928
_publ_section_title
;
 Zn-BTC MOFs with active metal sites synthesized via a structure-directing
 approach for highly efficient carbon conversion
;
_journal_name_full               Chem.Commun.
_journal_page_first              2624
_journal_paper_doi               10.1039/c3cc49187k
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C108 H36 N8 O94 Zn22'
_chemical_formula_weight         4388.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 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                90.00
_cell_formula_units_Z            1
_cell_length_a                   20.4666(8)
_cell_length_b                   20.4666(8)
_cell_length_c                   20.4666(8)
_cell_measurement_temperature    150(2)
_cell_volume                     8573.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            90052
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2151
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1778
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0844
_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^)+(0.1745P)^2^+7.6599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2615
_refine_ls_wR_factor_ref         0.2818
_reflns_number_gt                1471
_reflns_number_total             1778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49187k.txt
_cod_data_source_block           11p
_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               7111928