Construction of Interpenetrated Ruthenium Metal-Organic Frameworks as Stable Photocatalysts for CO2 Reduction.
Zhang, Shuquan; Li, Lina; Zhao, Sangen; Sun, Zhihua; Luo, Junhua; Inorganic chemistry 54 (2015) 8375–8379; doi:10.1021/acs.inorgchem.5b01045

data_4344077
_publ_section_title
;
 Construction of Interpenetrated Ruthenium Metal-Organic Frameworks as
 Stable Photocatalysts for CO2 Reduction.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8375
_journal_page_last               8379
_journal_paper_doi               10.1021/acs.inorgchem.5b01045
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C38 H26 Cd1.5 N7 O12 Ru'
_chemical_formula_weight         1042.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_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            2
_cell_length_a                   19.0962(6)
_cell_length_b                   19.0962(6)
_cell_length_c                   12.0683(3)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.57
_cell_measurement_theta_min      3.66
_cell_volume                     3811.28(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8800
_diffrn_reflns_theta_full        66.57
_diffrn_reflns_theta_max         66.57
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    5.250
_exptl_absorpt_correction_T_max  0.8175
_exptl_absorpt_correction_T_min  0.3019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1350
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0788
_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^)+(0.1964P)^2^+3.6137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2479
_refine_ls_wR_factor_ref         0.2551
_reflns_number_gt                1162
_reflns_number_total             1350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01045_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 4344076--4344077.cif.'
_cod_original_sg_symbol_H-M      P6/mmm
_cod_original_formula_sum        'C38 H26 Cd1.50 N7 O12 Ru'
_cod_database_code               4344077