Hexaaquamagnesium 5-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]tetrazol-2-ide chloride dihydrate
Zhang, Yu; Acta Crystallographica Section E 67 (2011) m1856–; doi:10.1107/S160053681105032X

data_2232782
_publ_section_title
;
 Hexaaquamagnesium
 5-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]tetrazol-2-ide chloride
 dihydrate
;
_journal_coeditor_code           HY2489
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1856
_journal_paper_doi               10.1107/S160053681105032X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mg (H2 O)6] (C8 H6 N5 O2) Cl, 2H2 O'
_chemical_formula_moiety         'H12 Mg O6 2+, C8 H6 N5 O2 -, Cl -, 2(H2 O)'
_chemical_formula_sum            'C8 H22 Cl Mg N5 O10'
_chemical_formula_weight         408.07
_chemical_name_systematic
;
Hexaaquamagnesium 5-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]tetrazol-2-ide
chloride dihydrate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1627(16)
_cell_length_b                   12.896(3)
_cell_length_c                   17.435(4)
_cell_measurement_reflns_used    4172
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     1822.2(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'profile data from \f scans'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18612
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  1.00
_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    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.318
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0828P)^2^+2.4078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1814
_reflns_number_gt                3261
_reflns_number_total             4172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2489.cif
_cod_data_source_block           I
_cod_original_cell_volume        1822.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232782
_cod_database_fobs_code          2232782