Redetermination of bis(methyltriphenylphosphonium) hexachloridorhenate(IV)
Hołyńska, Małgorzata; Korabik, Maria; Lis, Tadeusz; Acta Crystallographica Section E 63 (2007) m2859–m2859; doi:10.1107/S1600536807052579

data_2215964
_publ_section_title
;
 Redetermination of bis(methyltriphenylphosphonium)
 hexachloridorhenate(IV)
;
_journal_coeditor_code           HB2601
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2859
_journal_page_last               m2859
_journal_paper_doi               10.1107/S1600536807052579
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C19 H18 P)2 [Re Cl6]'
_chemical_formula_moiety         '2(C19 H18 P +), Cl6 Re 2-'
_chemical_formula_sum            'C38 H36 Cl6 P2 Re'
_chemical_formula_weight         953.52
_chemical_name_systematic
;
bis(methyltriphenylphosphonium) hexachloridorhenate(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.155(4)
_cell_length_b                   16.429(5)
_cell_length_c                   12.964(5)
_cell_measurement_reflns_used    12158
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      3
_cell_volume                     1910.0(13)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       \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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.1229
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27585
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    3.712
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         7666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0084P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                5027
_reflns_number_total             7666
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2601.cif
_cod_data_source_block           I
_cod_original_cell_volume        1910.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215964
_cod_database_fobs_code          2215964