Metal-Organic Framework Photocatalyst Incorporating Bis(4'-(4-carboxyphenyl)-terpyridine)ruthenium(II) for Visible-Light-Driven Carbon Dioxide Reduction.
Elcheikh Mahmoud, Mahmoud; Audi, Hassib; Assoud, Abdeljalil; Ghaddar, Tarek H.; Hmadeh, Mohamad; Journal of the American Chemical Society 141 (2019) 7115–7121; doi:10.1021/jacs.9b01920

data_4128108
_publ_section_title
;
 Metal-Organic Framework Photocatalyst Incorporating
 Bis(4'-(4-carboxyphenyl)-terpyridine)ruthenium(II) for
 Visible-Light-Driven Carbon Dioxide Reduction.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7115
_journal_page_last               7121
_journal_paper_doi               10.1021/jacs.9b01920
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C288 H192 N36 O72 Ru6 Zr6.xH2O'
_chemical_formula_sum            'C288 H192 N36 O72 Ru6 Zr6'
_chemical_formula_weight         6462.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016
_cell_angle_alpha                90
_cell_angle_beta                 95.3350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   52.5621(8)
_cell_length_b                   23.1563(4)
_cell_length_c                   23.8286(4)
_cell_measurement_reflns_used    2432
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_cell_volume                     28877.2(8)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker Kappa APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       'Omega and phi 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  0.1040
_diffrn_reflns_av_unetI/netI     0.1925
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            68270
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         0.778
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.745986
_exptl_absorpt_correction_T_min  0.645100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       Block
_exptl_crystal_F_000             13008
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1838
_refine_ls_number_reflns         34855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.2229
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10834
_reflns_number_total             34855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b01920_si_001.cif
_cod_data_source_block           mk15-47-final_sqd
_cod_database_code               4128108
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              28033
_shelx_hkl_checksum              55410