<i>trans</i>-Bis[1,2-bis(diphenylphosphanyl)ethane]chlorido(ethynyl)ruthenium(II)
Trujillo, Alexander; Fuentealba, Mauricio; Arratia-Perez, Ramiro; Howard, Judith A. K.; Acta Crystallographica Section E 68 (2012) m1445–; doi:10.1107/S1600536812044558

data_2236806
_publ_section_title
;
 <i>trans</i>-Bis[1,2-bis(diphenylphosphanyl)ethane]chlorido(ethynyl)ruthenium(II)
;
_journal_coeditor_code           BG2483
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1445
_journal_paper_doi               10.1107/S1600536812044558
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C2 H) Cl (C26 H24 P2)2]'
_chemical_formula_moiety         'C54 H49 Cl P4 Ru'
_chemical_formula_sum            'C54 H49 Cl P4 Ru'
_chemical_formula_weight         958.33
_chemical_name_systematic
;
<i>trans</i>-Bis[1,2-
bis(diphenylphosphanyl)ethane]chlorido(ethynyl)ruthenium(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.2553(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.92406(18)
_cell_length_b                   16.0826(2)
_cell_length_c                   13.2228(2)
_cell_measurement_reflns_used    13838
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.7461
_cell_measurement_theta_min      2.5282
_cell_volume                     2241.22(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
'<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009).'
_computing_publication_material
'<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Agilent Xcalibur (Sapphire3, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32289
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.81
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+1.1519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                5653
_reflns_number_total             6470
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2483.cif
_cod_data_source_block           I
_cod_database_code               2236806