Coordination chemistry of diphenylphosphinoferrocenylthioethers on cyclooctadiene and norbornadiene rhodium(I) platforms.
Kozinets, Ekaterina M.; Koniev, Oleksandr; Filippov, Oleg A.; Daran, Jean-Claude; Poli, Rinaldo; Shubina, Elena S.; Belkova, Natalia V.; Manoury, Eric; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11849–11859; doi:10.1039/c2dt30993a

data_7030139
_publ_section_title
;
 Coordination chemistry of diphenylphosphinoferrocenylthioethers on
 cyclooctadiene and norbornadiene rhodium(I) platforms.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11849
_journal_page_last               11859
_journal_paper_doi               10.1039/c2dt30993a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C38 H39 Fe P Rh S, B F4, C H2 Cl2'
_chemical_formula_sum            'C39 H41 B Cl2 F4 Fe P Rh S'
_chemical_formula_weight         889.22
_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                108.445(6)
_cell_angle_beta                 101.880(5)
_cell_angle_gamma                98.703(5)
_cell_formula_units_Z            2
_cell_length_a                   11.5390(8)
_cell_length_b                   12.8367(8)
_cell_length_c                   13.5655(8)
_cell_measurement_reflns_used    25135
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.1627
_cell_measurement_theta_min      3.1935
_cell_volume                     1813.9(2)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  Shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14216
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm,
CrysAlisPro (Agilent Technologies, 2010).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       box
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     483
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0754P)^2^+5.7661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                5007
_reflns_number_total             7393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt30993a.txt
_cod_data_source_block           4Bz
_cod_database_code               7030139