Bis(acetonitrile-κ<i>N</i>)(η^5^-pentamethylcyclopentadienyl)(pyrimidine-κ<i>N</i>)rhodium(III) bis(hexafluoridophosphate)
Boyer, Julie L.; Wilson, Scott R.; Rauchfuss, Thomas B.; Acta Crystallographica Section E 63 (2007) m2574–m2574; doi:10.1107/S1600536807044716

data_2215715
_publ_section_title
;Bis(acetonitrile-\k<i>N</i>)(\h^5^-pentamethylcyclopentadienyl)(pyrimidine-\k<i>N</i>)rhodium(III)
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           ZL2063
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2574
_journal_page_last               m2574
_journal_paper_doi               10.1107/S1600536807044716
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Rh (C10 H15) (C4 H4 N2) (C2 H3 N)2] (P F6)2'
_chemical_formula_moiety         'C18 H25 N4 Rh 2+ , 2F6 P -'
_chemical_formula_sum            'C18 H25 F12 N4 P2 Rh'
_chemical_formula_weight         690.27
_chemical_name_systematic
;
Bis(acetonitrile-\k<i>N</i>)(\h^5^-pentamethylcyclopentadienyl)(pyrimidine-
\k<i>N</i>)rhodium(III) bis(hexafluoridophosphate)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4046(8)
_cell_length_b                   14.7669(7)
_cell_length_c                   24.3537(13)
_cell_measurement_reflns_used    9298
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      2.19
_cell_volume                     5180.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  'XCIF (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL (Bruker, 2005)'
_computing_structure_solution    'SHELXTL (Bruker, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'profile data from \f and \w 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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            93720
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.8132
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL and XPREP; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.721
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7612
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0435P)^2^+9.0148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                6384
_reflns_number_total             7612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2063.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2215715
_cod_database_fobs_code          2215715