[1,1'-Bis(diphenylphosphanyl)ferrocene-κ^2^<i>P</i>,<i>P</i>'](η^5^-cyclopentadienyl)(dicyanamido-κ<i>N</i>)ruthenium(II) dichloromethane monosolvate
Gao, Libin; Acta Crystallographica Section E 68 (2012) m560–; doi:10.1107/S1600536812014274

data_2234743
_publ_section_title
;
 [1,1'-Bis(diphenylphosphanyl)ferrocene-\k^2^<i>P</i>,<i>P</i>'](\h^5^-cyclopentadienyl)(dicyanamido-\k<i>N</i>)ruthenium(II)
 dichloromethane monosolvate
;
_journal_coeditor_code           NK2142
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m560
_journal_paper_doi               10.1107/S1600536812014274
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe Ru (C5 H5) (C2 N3) (C17 H14 P)2]'
_chemical_formula_moiety         'C41 H33 Fe N3 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C42 H35 Cl2 Fe N3 P2 Ru'
_chemical_formula_weight         871.49
_chemical_name_systematic
;
[1,1'-Bis(diphenylphosphanyl)ferrocene-\k^2^<i>P</i>,<i>P</i>'](\h^5^-
cyclopentadienyl)(dicyanamido-\k<i>N</i>)ruthenium(II) dichloromethane
monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.9160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7858(2)
_cell_length_b                   23.2456(4)
_cell_length_c                   15.1530(3)
_cell_measurement_reflns_used    5840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.60
_cell_volume                     3797.07(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11634
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          .48
_exptl_crystal_size_min          .40
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.843
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6675
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+9.9372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                5179
_reflns_number_total             6675
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2142.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234743
_cod_database_fobs_code          2234743