Dinuclear Ruthenium Complex Based on a π-Extended Bridging Ligand with Redox-Active Tetrathiafulvalene and 1,10-Phenanthroline Units.
Chen, Bin; Lv, Zhong-Peng; Hua, Carol; Leong, Chanel F.; Tuna, Floriana; D'Alessandro, Deanna M; Collison, David; Zuo, Jing-Lin; Inorganic chemistry 55 (2016) 4606–4615; doi:10.1021/acs.inorgchem.6b00437

data_4347659
_publ_section_title
;
 Dinuclear Ruthenium Complex Based on a \p-Extended Bridging Ligand with
 Redox-Active Tetrathiafulvalene and 1,10-Phenanthroline Units.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4606
_journal_page_last               4615
_journal_paper_doi               10.1021/acs.inorgchem.6b00437
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C98 H108 N12 Ru2 S4, 4(F6 P)'
_chemical_formula_sum            'C98 H108 F24 N12 P4 Ru2 S4'
_chemical_formula_weight         2364.22
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.497(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   44.902(9)
_cell_length_b                   40.884(8)
_cell_length_c                   38.996(8)
_cell_measurement_reflns_used    8920
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      16.41
_cell_measurement_theta_min      2.18
_cell_volume                     71259(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            342121
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         0.67
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             19328
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2639
_refine_ls_number_reflns         85473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+0.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                53370
_reflns_number_total             85473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00437_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        71257(25)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4347659