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_2019874
_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
'[Mg (C2 H1 N9) (H2 O1)3] [Mg2 (C2 H1 N9)2 (H2 O1)6]0.5, H2 O'
_chemical_formula_moiety         'C2 H7 Mg N9 O3, 0.5(C2 H7 Mg1 N9 O3), H2 O'
_chemical_formula_sum            'C4 H16 Mg2 N18 O7'
_chemical_formula_weight         476.97
_chemical_name_common
;<i>catena</i>-Poly[[[triaquamagnesium(II)]-\m-5,5'-(azanediyl)ditetrazolato-\k^3^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^5^]
hemi{bis[\m-5,5'-(azanediyl)ditetrazolato-\k^3^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^2^]bis[triaquamagnesium(II)]}
monohydrate]
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.193(3)
_cell_length_b                   23.924(2)
_cell_length_c                   7.284(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1776.3(9)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
WinGX (Farrugia, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Agilent SuperNova CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multi-layer
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11710
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.321
_refine_ls_abs_structure_details
;
Flack (1983), 2211 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4774
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0246P)^2^+1.0331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                4077
_reflns_number_total             4774
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3078sup1.cif
_cod_data_source_block           I
_cod_database_code               2019874
_cod_database_fobs_code          2019874