(η^6^-Benzene)dichloro[tris(2-isopropylphenyl) phosphite]ruthenium(II) dichloromethane solvate
Meijboom, Reinout; Muller, Alfred; Roodt, Andreas; Acta Crystallographica Section E 62 (2006) m1866–m1868; doi:10.1107/S1600536806025256

data_2209857
_publ_section_title
;
 (\h^6^-Benzene)dichloro[tris(2-isopropylphenyl)
 phosphite]ruthenium(II) dichloromethane solvate
;
_journal_coeditor_code           HG2055
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1866
_journal_page_last               m1868
_journal_paper_doi               10.1107/S1600536806025256
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru Cl2 (C27 H33 O3 P) (C6 H6)], C H2 Cl2'
_chemical_formula_moiety         'C33 H39 Cl2 O3 P Ru, C H2 Cl2'
_chemical_formula_sum            'C34 H41 Cl4 O3 P Ru'
_chemical_formula_weight         771.51
_chemical_name_systematic
;
(\h^6^-Benzene)dichloro[tris(2-isopropylphenyl)phosphite]ruthenium(II)
dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.029(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7593(6)
_cell_length_b                   18.6163(11)
_cell_length_c                   17.5744(10)
_cell_measurement_reflns_used    8690
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.33
_cell_volume                     3455.1(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX-2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker X8 APEX-II 4K Kappa-CCD
;
_diffrn_measurement_method       '\w and \f'
_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  0.0376
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            80414
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.8563
_exptl_absorpt_correction_T_min  0.7862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.881
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+2.6184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                7855
_reflns_number_total             8585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2055.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209857
_cod_database_fobs_code          2209857