Dinuclear acetylide-bridged ruthenium(ii) complexes with rigid non-aromatic spacers.
Naik, Surabhi; Scottwell, Synøve Ø; Li, Hsiu L.; Leong, Chanel F.; D'Alessandro, Deanna M; Field, Leslie D.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2687–2695; doi:10.1039/c9dt04856a

data_7703433
_publ_section_title
;
 Dinuclear acetylide-bridged ruthenium(ii) complexes with rigid
 non-aromatic spacers.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2687
_journal_page_last               2695
_journal_paper_doi               10.1039/c9dt04856a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H54 P4 Ru'
_chemical_formula_sum            'C30 H54 P4 Ru'
_chemical_formula_weight         639.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-10-29 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                89.006(15)
_cell_angle_beta                 89.266(19)
_cell_angle_gamma                79.674(15)
_cell_formula_units_Z            2
_cell_length_a                   9.471(3)
_cell_length_b                   9.9463(13)
_cell_length_c                   18.892(4)
_cell_measurement_reflns_used    9438
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.33
_cell_volume                     1750.5(7)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            125061
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.551
_diffrn_reflns_theta_min         1.078
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       Plate
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+4.6124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5832
_reflns_number_total             7217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04856a2.cif
_cod_data_source_block           '[trans-Ru(dmpe)2(CCtBu)(CC-C8H12-CCH)]_(2a)'
_cod_depositor_comments
'Adding full bibliography for 7703433--7703434.cif.'
_cod_original_cell_volume        1750.4(6)
_cod_database_code               7703433
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.898
_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:
 C10(H10A,H10B), C11(H11A,H11B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C26(H26A,H26B),
 C28(H28A,H28B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C19(H19A,H19B,H19C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
2.c :
 C14(H14)
;
_shelx_res_checksum              97379
_olex2_submission_special_instructions 'No special instructions were received'