Excitonic Au4Ru2(PPh3)2(SC2H4Ph)8 cluster for light-driven dinitrogen fixation
Sun, Yongnan; Pei, Wei; Xie, Mingcai; Xu, Shun; Zhou, Si; Zhao, Jijun; Xiao, Kang; Zhu, Yan; Chemical Science 11 (2020) 2440–2447; doi:10.1039/C9SC06424A

data_1557165
_publ_section_title
;
 Excitonic Au4Ru2(PPh3)2(SC2H4Ph)8 cluster for light-driven dinitrogen
 fixation
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2440
_journal_page_last               2447
_journal_paper_doi               10.1039/C9SC06424A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C100 H102 Au4 P2 Ru2 S8'
_chemical_formula_weight         2612.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.664(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9904(7)
_cell_length_b                   14.2950(8)
_cell_length_c                   48.384(2)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.25
_cell_volume                     9644.4(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            68580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    6.618
_exptl_absorpt_correction_T_max  0.3343
_exptl_absorpt_correction_T_min  0.2106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       block
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         16960
_refine_ls_number_restraints     600
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+98.2718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15077
_reflns_number_total             16960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06424a2.cif
_cod_data_source_block           20190701zh_zhuyan_syn_0m_a_sq
_cod_depositor_comments
;Adding full bibliography for 1557165.cif.

 Adding full bibliography for 1557165.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557165
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.417
_shelx_estimated_absorpt_t_max   0.733
_shelx_res_checksum              82107
_shelx_fab_checksum              7296