#------------------------------------------------------------------------------
#$Date: 2017-06-17 05:25:04 +0300 (Sat, 17 Jun 2017) $
#$Revision: 197905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043370.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7043370
loop_
_publ_author_name
'He, Piao'
'Wu, Le'
'Wu, Jin-Ting'
'Yin, Xin'
'Gozin, Michael'
'Zhang, Jian-Guo'
_publ_section_title
;
 Alkali and alkaline earth metal salts of tetrazolone: structurally
 interesting and excellently thermostable
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01179B
_journal_year                    2017
_chemical_formula_sum            'C2 H10 Mg N8 O6'
_chemical_formula_weight         266.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-11 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6379(5)
_cell_length_b                   16.5198(14)
_cell_length_c                   9.1359(7)
_cell_measurement_reflns_used    780
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.361
_cell_measurement_theta_min      2.466
_cell_volume                     1001.81(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1997
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.9680
_exptl_absorpt_correction_T_min  0.9237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0501
_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/[σ²(Fo²)+(0.0848P)²+0.6172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                425
_reflns_number_total             486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01179b2.cif
_cod_data_source_block           140716h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               7043370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.5000 0.0000 0.0208(6) Uani 1 4 d S . .
N1 N 0.5000 0.30296(15) 0.1880(3) 0.0255(8) Uani 1 2 d S A .
H1 H 0.5000 0.2964 0.0946 0.031 Uiso 1 2 calc SR . .
N3 N 0.5000 0.27715(17) 0.4126(3) 0.0308(8) Uani 1 2 d S A .
N4 N 0.5000 0.35865(16) 0.4010(3) 0.0290(8) Uani 1 2 d S A .
C1 C 0.5000 0.37475(19) 0.2566(4) 0.0279(9) Uani 1 2 d S . .
N2 N 0.5000 0.24328(16) 0.2866(3) 0.0338(8) Uani 1 2 d S . .
O2' O 0.7633(6) 0.5438(2) 0.0871(3) 0.0308(12) Uani 0.495(5) 1 d P A 2
H2'C H 0.8307 0.5158 0.1478 0.037 Uiso 0.495(5) 1 d PR A 2
H2'D H 0.8448 0.5714 0.0355 0.037 Uiso 0.495(5) 1 d PR A 2
O1 O 0.4538(5) 0.44274(16) 0.1979(3) 0.0263(15) Uani 0.50 1 d P . .
O2 O 0.6598(6) 0.5952(2) 0.0852(3) 0.0308(13) Uani 0.505(5) 1 d P A 1
H2C H 0.6123 0.6381 0.1232 0.037 Uiso 0.505(5) 1 d PR A 1
H2D H 0.7593 0.6081 0.0315 0.037 Uiso 0.505(5) 1 d PR A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Mg1 O2 180.00(13) 9_665 .
O2 Mg1 O2 62.3(2) 9_665 4_565
O2 Mg1 O2 117.7(2) . 4_565
O2 Mg1 O2 117.7(2) 9_665 12_655
O2 Mg1 O2 62.3(2) . 12_655
O2 Mg1 O2 180.000(1) 4_565 12_655
O2 Mg1 O2' 30.88(12) 9_665 9_665
O2 Mg1 O2' 149.12(12) . 9_665
O2 Mg1 O2' 91.30(18) 4_565 9_665
O2 Mg1 O2' 88.70(18) 12_655 9_665
O2 Mg1 O2' 149.12(12) 9_665 .
O2 Mg1 O2' 30.88(12) . .
O2 Mg1 O2' 88.70(18) 4_565 .
O2 Mg1 O2' 91.30(18) 12_655 .
O2' Mg1 O2' 180.0(2) 9_665 .
O2 Mg1 O2' 91.31(18) 9_665 4_565
O2 Mg1 O2' 88.70(18) . 4_565
O2 Mg1 O2' 30.88(12) 4_565 4_565
O2 Mg1 O2' 149.12(12) 12_655 4_565
O2' Mg1 O2' 116.8(2) 9_665 4_565
O2' Mg1 O2' 63.2(2) . 4_565
O2 Mg1 O2' 88.70(18) 9_665 12_655
O2 Mg1 O2' 91.30(18) . 12_655
O2 Mg1 O2' 149.12(12) 4_565 12_655
O2 Mg1 O2' 30.88(12) 12_655 12_655
O2' Mg1 O2' 63.2(2) 9_665 12_655
O2' Mg1 O2' 116.8(2) . 12_655
O2' Mg1 O2' 180.0 4_565 12_655
O2 Mg1 O1 93.31(12) 9_665 12_655
O2 Mg1 O1 86.69(12) . 12_655
O2 Mg1 O1 84.50(12) 4_565 12_655
O2 Mg1 O1 95.50(12) 12_655 12_655
O2' Mg1 O1 107.74(13) 9_665 12_655
O2' Mg1 O1 72.26(13) . 12_655
O2' Mg1 O1 92.97(13) 4_565 12_655
O2' Mg1 O1 87.03(13) 12_655 12_655
O2 Mg1 O1 84.50(12) 9_665 .
O2 Mg1 O1 95.50(12) . .
O2 Mg1 O1 93.31(12) 4_565 .
O2 Mg1 O1 86.69(12) 12_655 .
O2' Mg1 O1 92.97(13) 9_665 .
O2' Mg1 O1 87.03(13) . .
O2' Mg1 O1 107.74(13) 4_565 .
O2' Mg1 O1 72.26(13) 12_655 .
O1 Mg1 O1 17.1(2) 12_655 .
O2 Mg1 O1 86.69(12) 9_665 4_565
O2 Mg1 O1 93.31(12) . 4_565
O2 Mg1 O1 95.50(12) 4_565 4_565
O2 Mg1 O1 84.50(12) 12_655 4_565
O2' Mg1 O1 72.26(13) 9_665 4_565
O2' Mg1 O1 107.74(13) . 4_565
O2' Mg1 O1 87.03(13) 4_565 4_565
O2' Mg1 O1 92.97(13) 12_655 4_565
O1 Mg1 O1 180.0 12_655 4_565
O1 Mg1 O1 162.9(2) . 4_565
O2 Mg1 O1 95.50(12) 9_665 9_665
O2 Mg1 O1 84.50(12) . 9_665
O2 Mg1 O1 86.69(12) 4_565 9_665
O2 Mg1 O1 93.31(12) 12_655 9_665
O2' Mg1 O1 87.03(13) 9_665 9_665
O2' Mg1 O1 92.97(13) . 9_665
O2' Mg1 O1 72.26(13) 4_565 9_665
O2' Mg1 O1 107.74(13) 12_655 9_665
O1 Mg1 O1 162.9(2) 12_655 9_665
O1 Mg1 O1 180.00(13) . 9_665
O1 Mg1 O1 17.1(2) 4_565 9_665
N2 N1 C1 109.7(3) . .
N2 N1 H1 125.1 . .
C1 N1 H1 125.1 . .
N2 N3 N4 111.4(2) . .
C1 N4 N3 105.9(2) . .
O1 C1 O1 27.7(3) . 12_655
O1 C1 N1 125.4(3) . .
O1 C1 N1 125.4(3) 12_655 .
O1 C1 N4 125.7(3) . .
O1 C1 N4 125.7(3) 12_655 .
N1 C1 N4 106.5(3) . .
N3 N2 N1 106.5(2) . .
Mg1 O2' H2'C 120.6 . .
Mg1 O2' H2'D 121.1 . .
H2'C O2' H2'D 108.6 . .
Mg1 O2' H2D 97.6 . .
H2'C O2' H2D 141.7 . .
H2'D O2' H2D 44.9 . .
O1 O1 C1 76.17(16) 12_655 .
O1 O1 Mg1 81.46(10) 12_655 .
C1 O1 Mg1 137.1(2) . .
Mg1 O2 H2'D 96.8 . .
Mg1 O2 H2C 127.1 . .
H2'D O2 H2C 135.2 . .
Mg1 O2 H2D 112.0 . .
H2'D O2 H2D 35.2 . .
H2C O2 H2D 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O2 2.051(3) 9_665
Mg1 O2 2.051(3) .
Mg1 O2 2.051(3) 4_565
Mg1 O2 2.051(3) 12_655
Mg1 O2' 2.052(3) 9_665
Mg1 O2' 2.052(3) .
Mg1 O2' 2.052(3) 4_565
Mg1 O2' 2.052(3) 12_655
Mg1 O1 2.064(3) 12_655
Mg1 O1 2.064(3) .
Mg1 O1 2.064(3) 4_565
Mg1 O1 2.064(3) 9_665
N1 N2 1.336(3) .
N1 C1 1.342(4) .
N1 H1 0.8600 .
N3 N2 1.280(4) .
N3 N4 1.350(4) .
N4 C1 1.346(4) .
C1 O1 1.282(4) .
C1 O1 1.282(4) 12_655
O2' H2'C 0.8500 .
O2' H2'D 0.8499 .
O2' H2D 1.1785 .
O1 O1 0.613(7) 12_655
O2 H2'D 1.3672 .
O2 H2C 0.8501 .
O2 H2D 0.8500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 N3 N4 C1 0.0 . .
N2 N1 C1 O1 -162.9(2) . .
N2 N1 C1 O1 162.9(2) . 12_655
N2 N1 C1 N4 0.0 . .
N3 N4 C1 O1 162.9(2) . .
N3 N4 C1 O1 -162.9(2) . 12_655
N3 N4 C1 N1 0.0 . .
N4 N3 N2 N1 0.0 . .
C1 N1 N2 N3 0.0 . .
N1 C1 O1 O1 -100.08(16) . 12_655
N4 C1 O1 O1 100.18(17) . 12_655
O1 C1 O1 Mg1 60.7(3) 12_655 .
N1 C1 O1 Mg1 -39.4(4) . .
N4 C1 O1 Mg1 160.9(2) . .
O2 Mg1 O1 O1 120.73(12) 9_665 12_655
O2 Mg1 O1 O1 -59.27(12) . 12_655
O2 Mg1 O1 O1 58.99(11) 4_565 12_655
O2 Mg1 O1 O1 -121.01(11) 12_655 12_655
O2' Mg1 O1 O1 150.47(11) 9_665 12_655
O2' Mg1 O1 O1 -29.53(11) . 12_655
O2' Mg1 O1 O1 31.12(12) 4_565 12_655
O2' Mg1 O1 O1 -148.88(12) 12_655 12_655
O1 Mg1 O1 O1 180.000(1) 4_565 12_655
O1 Mg1 O1 O1 -94.4(4) 9_665 12_655
O2 Mg1 O1 C1 61.8(4) 9_665 .
O2 Mg1 O1 C1 -118.2(4) . .
O2 Mg1 O1 C1 0.1(4) 4_565 .
O2 Mg1 O1 C1 -179.9(4) 12_655 .
O2' Mg1 O1 C1 91.6(4) 9_665 .
O2' Mg1 O1 C1 -88.4(4) . .
O2' Mg1 O1 C1 -27.8(4) 4_565 .
O2' Mg1 O1 C1 152.2(4) 12_655 .
O1 Mg1 O1 C1 -58.9(3) 12_655 .
O1 Mg1 O1 C1 121.1(3) 4_565 .
O1 Mg1 O1 C1 -153.3(6) 9_665 .
