[1,3-Bis(diphenylphosphino)propane-κ^2^<i>P</i>,<i>P</i>']diiodido(perfluoropropyl)rhodium(III) dichloromethane solvate
Panthi, Basu; Gipson, Stephen L.; Franken, Andreas; Acta Crystallographica Section E 64 (2008) m1330–; doi:10.1107/S1600536808029978

data_2219642
_publ_section_title
;[1,3-Bis(diphenylphosphino)propane-\k^2^<i>P</i>,<i>P</i>']diiodido(perfluoropropyl)rhodium(III)
 dichloromethane solvate
;
_journal_coeditor_code           KJ2099
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1330
_journal_paper_doi               10.1107/S1600536808029978
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Rh I2 (C3 F7) (C27 H26 P2)], C H2 Cl2'
_chemical_formula_moiety         'C30 H26 F7 I2 P2 Rh, C H2 Cl2'
_chemical_formula_sum            'C31 H28 Cl2 F7 I2 P2 Rh'
_chemical_formula_weight         1023.08
_chemical_name_systematic
;
[1,3-Bis(diphenylphosphino)propane-
\k^2^P,P']diiodido(perfluoropropyl)rhodium(III)
dichloromethane solvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.299(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0419(6)
_cell_length_b                   15.1273(6)
_cell_length_c                   17.7722(7)
_cell_measurement_reflns_used    7865
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.40
_cell_volume                     3540.6(3)
_computing_cell_refinement       'APEX2 (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'APEX2 (Bruker, 2003)'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius X8 APEX 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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56038
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.526
_exptl_absorpt_correction_T_max  0.8331
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.718
_refine_diff_density_min         -0.894
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0249P)^2^+19.6317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                5127
_reflns_number_total             6467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2099.cif
_cod_data_source_block           I
_cod_original_cell_volume        3540.6(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219642
_cod_database_fobs_code          2219642