A Stable Porphyrin-Based Porous mog Metal-Organic Framework as an Efficient Solvent-Free Catalyst for C-C Bond Formation.
Jiang, Wei; Yang, Jin; Liu, Ying-Ying; Song, Shu-Yan; Ma, Jian-Fang; Inorganic chemistry 56 (2017) 3036–3043; doi:10.1021/acs.inorgchem.6b03174

data_4345237
_publ_section_title
;
 A Stable Porphyrin-Based Porous mog Metal-Organic Framework as an
 Efficient Solvent-Free Catalyst for C-C Bond Formation.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3036
_journal_page_last               3043
_journal_paper_doi               10.1021/acs.inorgchem.6b03174
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C88 H79 Cd3 N13 O18'
_chemical_formula_sum            'C88 H79 Cd3 N13 O18'
_chemical_formula_weight         1943.84
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 74.858(9)
_cell_angle_gamma                78.372(9)
_cell_formula_units_Z            2
_cell_length_a                   16.0808(17)
_cell_length_b                   16.7417(17)
_cell_length_c                   20.397(2)
_cell_measurement_reflns_used    4882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3770
_cell_measurement_theta_min      3.1750
_cell_volume                     5104.1(9)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        ?'CrysAlis'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.1745
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30480
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.474
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         17921
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.2010
_refine_ls_R_factor_gt           0.1097
_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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2298
_reflns_number_gt                6414
_reflns_number_total             17921
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b03174_si_002.cif
_cod_data_source_block           1Cd
_cod_depositor_comments          'Adding full bibliography for 4345237.cif.'
_cod_original_cell_volume        5104.2(9)
_cod_database_code               4345237
_platon_squeeze_void_probe_radius 1.20