Photochemically Generated Reactive Sites at Ruthenium/Gallium Complexes: Catalysis vs. Cluster Growth.
Bühler, Raphael; Muhr, Maximilian; Stephan, Johannes; Wolf, Robert; Schütz, Max; Gemel, Christian; Fischer, Roland A.; Dalton Transactions  (2023) –; doi:10.1039/D3DT01847D

data_7713544
_publ_section_title
;
 Photochemically Generated Reactive Sites at Ruthenium/Gallium Complexes:
 Catalysis vs. Cluster Growth.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01847D
_journal_year                    2023
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C56 H69 Ga3 P2 Ru, C6 H14'
_chemical_formula_sum            'C62 H83 Ga3 P2 Ru'
_chemical_formula_weight         1200.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-11-09 deposited with the CCDC.	2023-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.625(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.841(3)
_cell_length_b                   12.724(2)
_cell_length_c                   22.940(4)
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.5169
_cell_measurement_theta_min      2.1841
_cell_volume                     5709.8(16)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' Bruker Photon-100 CMOS '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1954
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            226471
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         10838
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0317P)^2^+16.9427P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                6979
_reflns_number_total             10838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3dt01847d2.cif
_cod_data_source_block           muhma23_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713544
_shelx_res_checksum              51736