Dichlorido(η6-p-cymene)[tris(4-methoxyphenyl)phosphane]ruthenium(II)
Davis, Wade L.; Muller, Alfred; IUCrData 6 (2021) x211259–; doi:10.1107/S2414314621012591

data_1565893
_publ_section_title
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 Dichlorido(\h6-p-cymene)[tris(4-methoxyphenyl)phosphane]ruthenium(II)
;
_journal_coeditor_code           TK4072
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x211259
_journal_paper_doi               10.1107/S2414314621012591
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          '[Ru Cl2 (C10 H14) (C21 H21 O3 P)]'
_chemical_formula_moiety         'C31 H35 Cl2 O3 P Ru'
_chemical_formula_sum            'C31 H35 Cl2 O3 P Ru'
_chemical_formula_weight         658.53
_chemical_name_systematic
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Dichlorido(\h^6^-<i>p</i>-cymene)[tris(4-methoxyphenyl)phosphane]ruthenium(II)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.459(3)
_cell_angle_beta                 91.205(3)
_cell_angle_gamma                90.613(3)
_cell_formula_units_Z            4
_cell_length_a                   12.4069(17)
_cell_length_b                   14.0221(19)
_cell_length_c                   16.934(2)
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.55
_cell_volume                     2944.2(7)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX DUO 4K-CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            88599
_diffrn_reflns_theta_full        28.62
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.949
_refine_diff_density_min         -1.945
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         14838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+35.9275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                13368
_reflns_number_total             14838
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            tk4072sup1.cif
_cod_data_source_block           I
_cod_database_code               1565893
_cod_database_fobs_code          1565893