Bis(2-Amino-6-methylpyridinium) aquatetrabromidooxidorhenate(V) bromide
Kochel, Andrzej; Acta Crystallographica Section E 63 (2007) m2533–m2533; doi:10.1107/S1600536807044133

data_2215509
_publ_section_title
;
 Bis(2-Amino-6-methylpyridinium) aquatetrabromidooxidorhenate(V)
 bromide
;
_journal_coeditor_code           HB2535
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2533
_journal_page_last               m2533
_journal_paper_doi               10.1107/S1600536807044133
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C6 H9 N2)2 , [Re O (H2 O) Br4] , Br'
_chemical_formula_moiety         '2C6 H9 N2 + , Br4 H2 O2 Re - , Br -'
_chemical_formula_sum            'C12 H20 Br5 N4 O2 Re'
_chemical_formula_weight         838.07
_chemical_name_systematic
;
Bis(2-Amino-6-methylpyridinium) aquatetrabromidooxidorhenate(V) bromide
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 125.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.996(2)
_cell_length_b                   12.154(3)
_cell_length_c                   18.206(3)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.67
_cell_measurement_theta_min      2.67
_cell_volume                     2162.9(9)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003); XP (Bruker, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Kuma KM4 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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.1182
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40507
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.67
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    14.868
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(CrysAlis [CrysAlis RED?]; Oxford Diffraction, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.126
_refine_diff_density_min         -2.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         10288
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0236P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                5873
_reflns_number_total             10288
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2535.cif
_cod_data_source_block           I
_cod_original_cell_volume        2162.9(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215509
_cod_database_fobs_code          2215509