Isomeric Diruthenium Complexes of a Heterocyclic and Quinonoid Bridging Ligand: Valence and Spin Alternatives for the Metal/Ligand/Metal Arrangement.
Ansari, Mohd Asif; Mandal, Abhishek; Paretzki, Alexa; Beyer, Katharina; Kaim, Wolfgang; Lahiri, Goutam Kumar; Inorganic chemistry 55 (2016) 12357–12365; doi:10.1021/acs.inorgchem.6b02245

data_4349279
_publ_section_title
;
 Isomeric Diruthenium Complexes of a Heterocyclic and Quinonoid Bridging
 Ligand: Valence and Spin Alternatives for the Metal/Ligand/Metal
 Arrangement.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12357
_journal_page_last               12365
_journal_paper_doi               10.1021/acs.inorgchem.6b02245
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C38 H36 N4 O10 Ru2, C H2 Cl2'
_chemical_formula_sum            'C39 H38 Cl2 N4 O10 Ru2'
_chemical_formula_weight         995.77
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-06-30
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.292(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2273(8)
_cell_length_b                   23.8980(16)
_cell_length_c                   15.3960(12)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      3.0
_cell_volume                     4020.2(5)
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  AFC12
_diffrn_measurement_method       Rigaku
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_unetI/netI     0.1147
_diffrn_reflns_Laue_measured_fraction_full 0.896
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22636
_diffrn_reflns_point_group_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.604
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_refine_diff_density_max         2.392
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+25.6854P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.2105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4589
_reflns_number_total             7076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02245_si_003.cif
_cod_data_source_block           2
_cod_database_code               4349279
_shelxl_version_number           2012-9
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C6(H6), C7(H7), C15(H15), C36(H36), C16(H16), C14(H14),
 C13(H13), C26(H26), C31(H31), C21(H21)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C34(H34A,H34B,H34C), C28(H28A,H28B,H28C), C19(H19A,H19B,
 H19C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C29(H29A,
 H29B,H29C)
;
_shelx_res_checksum              23976
_shelx_hkl_checksum              12460
_olex2_submission_special_instructions 'No special instructions were received'