Diruthenium(ii)-capped oligothienylethynyl bridged highly soluble organometallic wires exhibiting long-range electronic coupling.
Saha Roy, Sourav; Sil, Amit; Giri, Dipanjan; Roy Chowdhury, Sabyasachi; Mishra, Sabyashachi; Patra, Sanjib K.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14304–14317; doi:10.1039/c8dt01818a

data_7046632
_publ_section_title
;
 Diruthenium(ii)-capped oligothienylethynyl bridged highly soluble
 organometallic wires exhibiting long-range electronic coupling.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14304
_journal_page_last               14317
_journal_paper_doi               10.1039/c8dt01818a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C64 H63 Cl P4 Ru S'
_chemical_formula_sum            'C64 H63 Cl P4 Ru S'
_chemical_formula_weight         1124.60
_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             2017-12-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-04-12 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.886(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6925(11)
_cell_length_b                   13.3259(11)
_cell_length_c                   32.834(3)
_cell_measurement_reflns_used    9249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.199
_cell_measurement_theta_min      2.796
_cell_volume                     5524.2(8)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1426
_diffrn_reflns_av_unetI/netI     0.1528
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            55682
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         2.797
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6395
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_recrystallization_method 'layering hexanes on DCM solution'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1741
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+2.2132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6947
_reflns_number_total             13726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01818a2.cif
_cod_data_source_block           compound_12
_cod_depositor_comments          'Adding full bibliography for 7046632.cif.'
_cod_database_code               7046632
_shelx_shelxl_version_number     2017/1
_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), C40(H40A,H40B), C14(H14A,H14B), C13(H13A,H13B), C5(H5A,H5B),
 C8(H8A,H8B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B)
2.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C)
2.c Aromatic/amide H refined with riding coordinates:
 C64(H64), C60(H60), C22(H22), C28(H28), C20(H20), C62(H62), C2(H2), C63(H63),
 C61(H61), C42(H42), C58(H58), C34(H34), C38(H38), C57(H57), C16(H16), C25(H25),
  C54(H54), C32(H32), C46(H46), C1(H1), C18(H18), C52(H52), C19(H19), C44(H44),
 C55(H55), C26(H26), C50(H50), C37(H37), C43(H43), C56(H56), C45(H45), C31(H31),
  C23(H23), C17(H17), C30(H30), C49(H49), C24(H24), C29(H29), C51(H51),
 C36(H36), C35(H35), C48(H48)
;
_shelx_res_checksum              9295
_olex2_submission_special_instructions 'No special instructions were received'