(η4-Trimethylenemethane)(1,1,1-tris{[bis(4-methoxyphenyl)phosphanyl]methyl}ethane)ruthenium(II) diethyl ether hemisolvate
Stein, Carolin A. M.; Alberico, Elisabetta; Spannenberg, Anke; Beller, Matthias; Junge, Henrik; IUCrData 10 (2025) x250524–; doi:10.1107/S2414314625005243

data_1574931
_publ_section_title
;
 (\h4-Trimethylenemethane)(1,1,1-tris{[bis(4-methoxyphenyl)phosphanyl]methyl}ethane)ruthenium(II)
 diethyl ether hemisolvate
;
_journal_coeditor_code           HB4517
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x250524
_journal_paper_doi               10.1107/S2414314625005243
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '[Ru (C47 H51 O6 P3) (C4 H6)], 0.5C4 H10 O'
_chemical_formula_moiety         'C51 H57 O6 P3 Ru, 0.5(C4 H10 O) [+ solvent]'
_chemical_formula_sum            'C53 H62 O6.5 P3 Ru'
_chemical_formula_weight         997.00
_chemical_name_common
'(\h^4^-Trimethylenemethane)(1,1,1-tris{[bis(4-methoxyphenyl)phosphanyl]methyl}ethane)ruthenium(II) diethyl ether hemisolvate'
_chemical_name_systematic
'(\h^4^-2-Methylidenepropane-1,3-diyl)(1,1,1-tris{[bis(4-methoxyphenyl)phosphanyl]methyl}ethane)ruthenium(II) diethyl ether hemisolvate'
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                95.453(3)
_cell_angle_beta                 98.296(3)
_cell_angle_gamma                90.372(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1504(13)
_cell_length_b                   11.6521(16)
_cell_length_c                   24.868(4)
_cell_measurement_reflns_used    9069
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.28
_cell_volume                     2611.3(7)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            111738
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_min         1.663
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       needle
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         13249
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0310P)^2^+2.8623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                12183
_reflns_number_total             13249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4517.cif
_cod_data_source_block           I
_cod_original_cell_volume        2611.3(6)
_cod_original_formula_sum        'C53 H62 O6.50 P3 Ru'
_cod_database_code               1574931
_shelx_hkl_checksum              91849
_shelx_res_checksum              38615
_shelx_fab_checksum              96476