Long-Range Intramolecular Electronic Communication in a Trinuclear Ruthenium Tropolonate Complex.
Yoshida, Jun; Kuwahara, Kyohei; Suzuki, Kota; Yuge, Hidetaka; Inorganic chemistry 56 (2017) 1846–1856; doi:10.1021/acs.inorgchem.6b02249

data_4345158
_publ_section_title
;
 Long-Range Intramolecular Electronic Communication in a Trinuclear
 Ruthenium Tropolonate Complex.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1846
_journal_page_last               1856
_journal_paper_doi               10.1021/acs.inorgchem.6b02249
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C54 H43 O6 P2 Ru2'
_chemical_formula_sum            'C54 H43 O6 P2 Ru2'
_chemical_formula_weight         1052.02
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.388(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4996(18)
_cell_length_b                   20.052(3)
_cell_length_c                   21.531(4)
_cell_measurement_reflns_used    3778
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.122
_cell_measurement_theta_min      2.241
_cell_volume                     4531.8(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      90.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21570
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.323
_diffrn_reflns_theta_min         1.892
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0713 before and 0.0479 after correction. The Ratio of minimum to maximum transmission is 0.8125. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1961
_exptl_crystal_recrystallization_method 'from chloroform'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0529
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5427
_reflns_number_total             8200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02249_si_002.cif
_cod_data_source_block           Ru2trop2_0m
_cod_depositor_comments          'Adding full bibliography for 4345158.cif.'
_cod_original_cell_volume        4531.6(13)
_cod_database_code               4345158
_shelx_estimated_absorpt_t_max   0.918
_shelx_estimated_absorpt_t_min   0.846
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01C(H01c,H01d), C010(H01u,H01v)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00M(H00M), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C01A(H01A), C01B(H01B), C01D(H01e), C01E(H01f), C01F(H01g), C01G(H01h),
 C01H(H01i), C01I(H01j), C01J(H01k), C01K(H01l), C01L(H01m), C01M(H01n),
 C01N(H01o), C01O(H01p), C01P(H01q), C01Q(H01r), C01R(H01s), C01S(H01t),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019)
;
_shelx_res_checksum              18062
_shelx_hkl_checksum              18298
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'