Aquacarbonyl(ferrocenyldithiophosphonato-κ^2^<i>S</i>,<i>S</i>')bis(triphenylphosphane-κ<i>P</i>)ruthenium(II) dichloromethane monosolvate
Zhu, Hang; Ma, Qing; Shi, Hua-Tian; Chen, Qun; Zhang, Qian-Feng; Acta Crystallographica Section E 69 (2013) m343–; doi:10.1107/S1600536813014311

data_2237806
_publ_section_title
;
 Aquacarbonyl(ferrocenyldithiophosphonato-\k^2^<i>S</i>,<i>S</i>')bis(triphenylphosphane-\k<i>P</i>)ruthenium(II)
 dichloromethane monosolvate
;
_journal_coeditor_code           DS2231
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m343
_journal_paper_doi               10.1107/S1600536813014311
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Fe Ru (C5 H5) (C5 H4 O P S2) (C O) (C18 H15 P)2 (H2 O)], C H2 Cl2'
_chemical_formula_moiety         'C47 H41 Fe O3 P3 Ru S2, C H2 Cl2'
_chemical_formula_sum            'C48 H43 Cl2 Fe O3 P3 Ru S2'
_chemical_formula_weight         1052.67
_chemical_name_systematic
'Aquacarbonyl(ferrocenyldithiophosphonato-\k^2^<i>S</i>,<i>S</i>')bis(triphenylphosphane-\k<i>P</i>)ruthenium(II) dichloromethane monosolvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.8110(10)
_cell_angle_beta                 98.2780(10)
_cell_angle_gamma                109.7590(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1493(9)
_cell_length_b                   14.2208(11)
_cell_length_c                   14.7100(11)
_cell_measurement_reflns_used    6761
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.42
_cell_volume                     2277.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32262
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.7943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.982
_refine_diff_density_min         -0.671
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         10536
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0853P)^2^+2.0442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                8221
_reflns_number_total             10536
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2231.cif
_cod_data_source_block           I
_cod_database_code               2237806
_cod_database_fobs_code          2237806