5-(Pyridinium-3-yl)tetrazol-1-ide hexaaquamagnesium dichloride
Dai, Jing; Chen, Xin-Yuan; Acta Crystallographica Section E 67 (2011) m171–; doi:10.1107/S160053681005419X

data_2228994
_publ_section_title
;
 5-(Pyridinium-3-yl)tetrazol-1-ide hexaaquamagnesium dichloride
;
_journal_coeditor_code           BX2339
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m171
_journal_paper_doi               10.1107/S160053681005419X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C6 H5 N5)2 [Mg (H2 O)6] Cl2'
_chemical_formula_moiety         'H12 Mg O6 2+, 2(Cl -), C12 H10 N10'
_chemical_formula_sum            'C12 H22 Cl2 Mg N10 O6'
_chemical_formula_weight         497.61
_chemical_name_systematic
;
5-(Pyridinium-3-yl)tetrazol-1-ide hexaaquamagnesium dichloride
;
_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                94.06(3)
_cell_angle_beta                 90.71(3)
_cell_angle_gamma                110.67(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4354(15)
_cell_length_b                   8.4232(17)
_cell_length_c                   9.5817(19)
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.15
_cell_volume                     559.6(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)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5836
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.1577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                2086
_reflns_number_total             2552
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2339.cif
_cod_data_source_block           I
_cod_original_cell_volume        559.60(19)
_cod_database_code               2228994
_cod_database_fobs_code          2228994