Oxidized divinyl oligoacene-bridged diruthenium complexes: bridged localized radical characters and reduced aromaticity in bridge cores.
Ou, Ya-Ping; Zhang, Jing; Hu, Yuxuan; Yin, Jun; Chi, Chunyan; Liu, Sheng Hua; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16877–16886; doi:10.1039/d0dt02883e

data_7705836
_publ_section_title
;
 Oxidized divinyl oligoacene-bridged diruthenium complexes: bridged
 localized radical characters and reduced aromaticity in bridge cores.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16877
_journal_page_last               16886
_journal_paper_doi               10.1039/d0dt02883e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C38 H66 Cl2 O2 P6 Ru2, C H2 Cl2'
_chemical_formula_sum            'C39 H68 Cl4 O2 P6 Ru2'
_chemical_formula_weight         1098.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.6870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.7595(11)
_cell_length_b                   14.4168(11)
_cell_length_c                   31.0806(18)
_cell_measurement_reflns_used    7960
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.256
_cell_measurement_theta_min      2.530
_cell_volume                     10624.2(11)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            56905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         1.799
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.8590
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.5997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9027
_reflns_number_total             10979
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02883e2.cif
_cod_data_source_block           t
_cod_database_code               7705836
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.908
_shelx_estimated_absorpt_t_min   0.859
_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. Others
 Fixed Sof: C1(0.52889) H1A(0.52889) H1B(0.52889) H1C(0.52889) C2(0.52889)
 H2A(0.52889) H2B(0.52889) H2C(0.52889) C3(0.52889) H3A(0.52889) H3B(0.52889)
 H3C(0.52889) C1'(0.47111) H1'A(0.47111) H1'B(0.47111) H1'C(0.47111)
 C2'(0.47111) H2'A(0.47111) H2'B(0.47111) H2'C(0.47111) C3'(0.47111)
 H3'A(0.47111) H3'B(0.47111) H3'C(0.47111) C7(0.50923) H7A(0.50923)
 H7B(0.50923) H7C(0.50923) C8(0.50923) H8A(0.50923) H8B(0.50923) H8C(0.50923)
 C9(0.50923) H9A(0.50923) H9B(0.50923) H9C(0.50923) C7'(0.49077) H7'A(0.49077)
 H7'B(0.49077) H7'C(0.49077) C8'(0.49077) H8'A(0.49077) H8'B(0.49077)
 H8'C(0.49077) C9'(0.49077) H9'A(0.49077) H9'B(0.49077) H9'C(0.49077)
3.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C18(H18), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C1'(H1'A,H1'B,H1'C),
 C2'(H2'A,H2'B,H2'C), C3'(H3'A,H3'B,H3'C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C),
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C7'(H7'A,
 H7'B,H7'C), C8'(H8'A,H8'B,H8'C), C9'(H9'A,H9'B,H9'C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_shelx_res_checksum              55948
_olex2_submission_special_instructions 'No special instructions were received'