[μ<sub>2</sub>-Bis(di-phenyl-phosphan-yl)hexa-ne]bis-[undeca-carbonyl-<i>triangulo</i>-triruthenium(3 <i>Ru</i>-<i>Ru</i>)] hexane monosolvate: crystal structure and Hirshfeld surface analysis.
Shawkataly, Omar Bin; Sirat, Siti Syaida; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1652–1657; doi:10.1107/S2056989017014517

data_2311470
_publ_section_title
;
 [\m<sub>2</sub>-Bis(di-phenyl-phosphan-yl)hexa-ne]bis-[undeca-carbonyl-<i>triangulo</i>-triruthenium(3
 <i>Ru</i>-<i>Ru</i>)] hexane monosolvate: crystal structure and Hirshfeld
 surface analysis.
;
_journal_coeditor_code           HB7713
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1652
_journal_page_last               1657
_journal_paper_doi               10.1107/S2056989017014517
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ru6 (C30 H32 P2) (C O)22], C6 H14'
_chemical_formula_moiety         'C52 H32 O22 P2 Ru6, C6 H14'
_chemical_formula_sum            'C58 H46 O22 P2 Ru6'
_chemical_formula_weight         1763.31
_chemical_name_systematic
'[\m~2~-Bis(diphenylphosphanyl)hexane]bis[undecacarbonyl-<i>triangulo</i>-triruthenium(3 <i>Ru</i>---<i>Ru</i>)] hexane monosolvate'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.6530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5323(4)
_cell_length_b                   23.3731(6)
_cell_length_c                   19.1883(4)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.30
_cell_volume                     6504.3(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            78116
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.582
_diffrn_reflns_theta_min         1.375
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  0.8795
_exptl_absorpt_correction_T_min  0.4659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       lath
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.609
_exptl_crystal_size_mid          0.475
_exptl_crystal_size_min          0.089
_refine_diff_density_max         2.434
_refine_diff_density_min         -1.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         19875
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0336P)^2^+15.8643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                14916
_reflns_number_total             19875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7713sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311470
_shelx_estimated_absorpt_t_min   0.466
_shelx_estimated_absorpt_t_max   0.880
_shelx_hkl_checksum              9372
_shelx_res_checksum              58794