Hexaaquamagnesium dibromide 5-(pyridinium-3-yl)tetrazol-1-ide
Dai, Jing; Chen, Xin-Yuan; Acta Crystallographica Section E 67 (2011) m113–; doi:10.1107/S1600536810052992

data_2228754
_publ_section_title
;
 Hexaaquamagnesium dibromide 5-(pyridinium-3-yl)tetrazol-1-ide
;
_journal_coeditor_code           HY2389
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m113
_journal_paper_doi               10.1107/S1600536810052992
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mg (H2 O)6] Br2, 2C6 H5 N5'
_chemical_formula_moiety         'H12 Mg O6 2+, 2(Br -), 2(C6 H5 N5)'
_chemical_formula_sum            'C12 H22 Br2 Mg N10 O6'
_chemical_formula_weight         586.53
_chemical_name_systematic
;
Hexaaquamagnesium dibromide 5-(pyridinium-3-yl)tetrazol-1-ide
;
_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                94.04(3)
_cell_angle_beta                 90.94(3)
_cell_angle_gamma                111.75(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3439(15)
_cell_length_b                   8.7786(18)
_cell_length_c                   9.5863(19)
_cell_measurement_reflns_used    2627
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      3.10
_cell_volume                     572.0(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini 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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5933
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    3.620
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0426P)^2^+0.1011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                2172
_reflns_number_total             2627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2389.cif
_cod_data_source_block           I
_cod_database_code               2228754
_cod_database_fobs_code          2228754