trans-Bis[bis(diphenylphosphanyl)methane-κ2 P,P′]dichloridoruthenium(II): a triclinic polymorph
Kelani, Monsuru T.; Muller, Alfred; Lammertsma, Koop; IUCrData 8 (2023) x230984–; doi:10.1107/S2414314623009847

data_1570307
_publ_section_title
;
 trans-Bis[bis(diphenylphosphanyl)methane-\k2
 P,P&#x2032;]dichloridoruthenium(II): a triclinic polymorph
;
_journal_coeditor_code           WM4201
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x230984
_journal_paper_doi               10.1107/S2414314623009847
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Ru Cl2 (C25 H22 P2)2]'
_chemical_formula_moiety         'C50 H44 Cl2 P4 Ru'
_chemical_formula_sum            'C50 H44 Cl2 P4 Ru'
_chemical_formula_weight         940.70
_chemical_name_systematic
<i>trans</i>-Bis[bis(diphenylphosphanyl)methane-\k^2^<i>P</i>,<i>P</i>']dichloridoruthenium(II)
_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_method           SHELXL-2019/3
_cell_angle_alpha                84.857(15)
_cell_angle_beta                 87.185(16)
_cell_angle_gamma                72.525(15)
_cell_formula_units_Z            2
_cell_length_a                   10.261(5)
_cell_length_b                   11.243(5)
_cell_length_c                   20.198(9)
_cell_measurement_reflns_used    9422
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.34
_cell_volume                     2213.0(18)
_computing_cell_refinement
;
SAINT (Bruker 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker 2010)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_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  0.0717
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            99624
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         1.905
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         10851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0316P)^2^+0.9131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                8574
_reflns_number_total             10851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4201.cif
_cod_data_source_block           I
_cod_original_cell_volume        2212.8(17)
_cod_database_code               1570307
_shelx_hkl_checksum              62902
_shelx_res_checksum              74971