Dichloro(4,4'-di-<i>tert</i>-butyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>)bis(triphenylphosphine-κ<i>P</i>)ruthenium(II) dichloromethane solvate
Yan-Wei Song; Zhan Yu; Qian-Feng Zhang; Acta Crystallographica Section E 62 (2006) m520–m522; doi:10.1107/S1600536806004831

data_2208339
_publ_section_title
;Dichloro(4,4'-di-<i>tert</i>-butyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>)bis(triphenylphosphine-\k<i>P</i>)ruthenium(II)
 dichloromethane solvate
;
_journal_coeditor_code           HG2005
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m520
_journal_page_last               m522
_journal_paper_doi               10.1107/S1600536806004831
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ru Cl2 (C18 H24 N2)2 (C18 H15 P)2], C H2 Cl2'
_chemical_formula_moiety         'C54 H54 Cl2 N2 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C55 H56 Cl4 N2 P2 Ru'
_chemical_formula_weight         1049.83
_chemical_name_systematic
;
Dichloro(4,4'-di-tert-butyl-2,2'-bipyridine-\k^2^N,N)bis(triphenylphosphine-
\kP)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9856(7)
_cell_length_b                   28.2762(16)
_cell_length_c                   15.1591(9)
_cell_measurement_reflns_used    5428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.31
_cell_volume                     5005.2(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30208
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         11425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                8142
_reflns_number_total             11425
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2005.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208339
_cod_database_fobs_code          2208339