Inter-ligand electronic coupling mediated through a dimetal bridge: dependence on metal ions and ancillary ligands.
Majumdar, Moumita; Saha, Sayantani; Dutta, Indranil; Sinha, Arup; Bera, Jitendra K.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5660–5669; doi:10.1039/c6dt04679g

data_7041850
_publ_section_title
;
 Inter-ligand electronic coupling mediated through a dimetal bridge:
 dependence on metal ions and ancillary ligands.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5660
_journal_page_last               5669
_journal_paper_doi               10.1039/c6dt04679g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C28 H16 N8 O4 Ru2, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C32 H19 F6 N9 O10 Ru2 S2'
_chemical_formula_weight         1069.82
_chemical_name_systematic        Compound4
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Hygroscopic'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-11-23 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.368(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5183(16)
_cell_length_b                   13.3559(15)
_cell_length_c                   22.198(2)
_cell_measurement_reflns_used    2889
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.43
_cell_volume                     4187.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  ciftab
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.1245
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27344
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.099
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_correction_T_min  0.7411
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_recrystallization_method 'Slow diffusion'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.887
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0811P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5056
_reflns_number_total             7739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04679g2.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
'Adding full bibliography for 7041845--7041850.cif.'
_cod_original_cell_volume        4187.6(8)
_cod_database_code               7041850
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C23(H23), C7(H7), C10(H10), C11(H11), C22(H22), C14(H14), C17(H17),
 C26(H26), C27(H27), C5(H5), C18(H18), C19(H19), C15(H15), C6(H6), C16(H16)
2.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
;
_shelx_res_checksum              23317
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'