2-(2-Ammonioethyl)pyridinium hexachloridorhenate(IV)
Kochel, Andrzej; Acta Crystallographica Section E 65 (2009) m245–; doi:10.1107/S1600536808044097

data_2221021
_publ_section_title
;
 2-(2-Ammonioethyl)pyridinium hexachloridorhenate(IV)
;
_journal_coeditor_code           BV2112
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m245
_journal_paper_doi               10.1107/S1600536808044097
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C7 H12 N2) [Re Cl6]'
_chemical_formula_moiety         'C7 H12 N2 2+, Cl6 Re 2-'
_chemical_formula_sum            'C7 H12 Cl6 N2 Re'
_chemical_formula_weight         523.10
_chemical_name_systematic
;
2-(2-Ammonioethyl)pyridinium hexachloridorhenate(IV)
;
_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                66.87(2)
_cell_angle_beta                 84.74(2)
_cell_angle_gamma                75.61(2)
_cell_formula_units_Z            4
_cell_length_a                   7.371(2)
_cell_length_b                   14.204(3)
_cell_length_c                   15.159(3)
_cell_measurement_reflns_used    7350
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.85
_cell_measurement_theta_min      2.74
_cell_volume                     1413.7(6)
_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    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.712
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21570
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.85
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    9.704
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.072
_refine_diff_density_min         -1.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         10147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0289P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                8098
_reflns_number_total             10147
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2112.cif
_cod_data_source_block           I
_cod_database_code               2221021
_cod_database_fobs_code          2221021