Syntheses and crystal structures of two magnesium‒tetrazole compounds in salt and polymeric forms
Bensegueni, Mohamed Abdellatif; Cherouana, Aouatef; Dahaoui, Slimane; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615002727

data_2019875
_publ_section_title
;
 Syntheses and crystal structures of two magnesium--tetrazole compounds in
 salt and polymeric forms
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615002727
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C5 H3 N6) [Mg (H2 O)6]'
_chemical_formula_moiety         '2(C5 H3 N6 +), H12 Mg O6 2-'
_chemical_formula_structural     'C10 H18 Mg N12 O6 '
_chemical_formula_sum            'C10 H18 Mg N12 O6'
_chemical_formula_weight         426.67
_chemical_name_systematic
'Bis[5-(pyrazin-2-yl)tetrazolate] hexaaquamagnesium(II)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.59(2)
_cell_angle_beta                 68.56(3)
_cell_angle_gamma                80.47(2)
_cell_formula_units_Z            1
_cell_length_a                   7.868(2)
_cell_length_b                   8.268(3)
_cell_length_c                   8.608(2)
_cell_measurement_temperature    100(2)
_cell_volume                     466.8(3)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_collection
;
COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_molecular_graphics
;
ORTEP-3 for Windoes (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker APEX-II'
_diffrn_measurement_method       '\f and \w 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  0.0000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2759
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2759
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+0.3392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                2163
_reflns_number_total             2759
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yf3078sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C10 H18 Mg N12 O6 '
_cod_database_code               2019875
_cod_database_fobs_code          2019875