(η^6^-Benzene)(carbonato-κ^2^<i>O</i>,<i>O</i>')[dicyclohexyl(naphthalen-1-ylmethyl)phosphane-κ<i>P</i>]ruthenium(II) chloroform trisolvate
Gowrisankar, Saravanan; Neumann, Helfried; Spannenberg, Anke; Beller, Matthias; Acta Crystallographica Section E 70 (2014) m272–m273; doi:10.1107/S1600536814014081

data_2239673
_publ_section_title
;
 (\h^6^-Benzene)(carbonato-\k^2^<i>O</i>,<i>O</i>')[dicyclohexyl(naphthalen-1-ylmethyl)phosphane-\k<i>P</i>]ruthenium(II)
 chloroform trisolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m272
_journal_page_last               m273
_journal_paper_doi               10.1107/S1600536814014081
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ru (C O3) (C6 H6) (C23 H31 P)], 3C H Cl3'
_chemical_formula_moiety         'C30 H37 O3 P Ru, 3(C H Cl3)'
_chemical_formula_sum            'C33 H40 Cl9 O3 P Ru'
_chemical_formula_weight         935.74
_chemical_name_systematic
'(\h^6^-Benzene)(carbonato-\k^2^<i>O</i>,<i>O</i>')[dicyclohexyl(naphthalen-1-ylmethyl)phosphane-\k<i>P</i>]ruthenium(II) chloroform trisolvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1730(4)
_cell_length_b                   15.1385(3)
_cell_length_c                   23.6954(5)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.15
_cell_measurement_theta_min      3.73
_cell_volume                     7953.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL2014 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68879
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_min         3.731
_exptl_absorpt_coefficient_mu    9.399
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       needle
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.644
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
Contributions of two strongly disordered solvent molecules
(chloroform) were removed from the diffraction data with
PLATON / SQUEEZE (Spek, 2009).
;
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.794
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0500P)^2^+8.4698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                5815
_reflns_number_total             6998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5028sup1.cf
_cod_data_source_block           I
_cod_database_code               2239673
_cod_database_fobs_code          2239673
_shelx_hkl_checksum              96557
_shelx_res_checksum              9705
_shelxl_version_number           2.014