#------------------------------------------------------------------------------
#$Date: 2018-11-22 11:36:32 +0200 (Thu, 22 Nov 2018) $
#$Revision: 212110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043375.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_7043375
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            'C4 H24 N16 O14 Sr2'
_chemical_formula_weight         695.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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            2
_cell_length_a                   11.2966(9)
_cell_length_b                   14.7871(13)
_cell_length_c                   6.9961(5)
_cell_measurement_reflns_used    2973
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.348
_cell_measurement_theta_min      2.284
_cell_volume                     1168.66(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5475
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    4.660
_exptl_absorpt_correction_T_max  0.5227
_exptl_absorpt_correction_T_min  0.2572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0310
_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/[σ²(Fo²)+(0.0444P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                979
_reflns_number_total             1125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01179b2.cif
_cod_data_source_block           140719i
_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 

2018-11-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2 H12 N8 O7 Sr'
_cod_original_formula_weight         347.82
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               7043375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
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
Sr1 Sr 0.56124(3) 0.64003(2) 0.5000 0.0189(2) Uani 1 2 d S
N1 N 0.8404(3) 0.4882(2) 0.5000 0.0228(7) Uani 1 2 d S
H1 H 0.8854 0.5351 0.5000 0.027 Uiso 1 2 calc SR
N2 N 0.7198(3) 0.4896(2) 0.5000 0.0240(8) Uani 1 2 d S
N3 N 0.6864(3) 0.4049(2) 0.5000 0.0258(8) Uani 1 2 d S
N4 N 0.7809(3) 0.3475(2) 0.5000 0.0274(9) Uani 1 2 d S
N5 N 0.5982(3) 0.9058(2) 0.5000 0.0231(8) Uani 1 2 d S
H5 H 0.5223 0.9102 0.5000 0.028 Uiso 1 2 calc SR
N6 N 0.6594(3) 0.8268(2) 0.5000 0.0257(8) Uani 1 2 d S
N7 N 0.7702(3) 0.8493(2) 0.5000 0.0315(9) Uani 1 2 d S
N8 N 0.7851(3) 0.9419(2) 0.5000 0.0276(8) Uani 1 2 d S
O1 O 0.9879(3) 0.3759(2) 0.5000 0.0305(7) Uani 1 2 d S
O2 O 0.6450(2) 1.06035(19) 0.5000 0.0287(7) Uani 1 2 d S
O3 O 0.5000 0.5000 0.2542(3) 0.0265(7) Uani 1 2 d S
H3 H 0.5581 0.4852 0.1837 0.032 Uiso 1 1 d R
O4 O 0.45652(18) 0.73512(18) 0.2510(3) 0.0445(7) Uani 1 1 d .
H4C H 0.4030 0.7069 0.1898 0.053 Uiso 1 1 d R
H4D H 0.4789 0.7797 0.1835 0.053 Uiso 1 1 d R
O5 O 0.7155(2) 0.66574(15) 0.7606(3) 0.0441(6) Uani 1 1 d .
H5C H 0.7576 0.6300 0.8271 0.053 Uiso 1 1 d R
H5D H 0.7129 0.7165 0.8175 0.053 Uiso 1 1 d R
C1 C 0.8786(3) 0.4013(3) 0.5000 0.0210(9) Uani 1 2 d S
C2 C 0.6743(3) 0.9769(3) 0.5000 0.0197(9) Uani 1 2 d S
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'
Sr Sr -1.5307 3.2498 '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
O4 Sr1 O4 86.93(12) . 6_556
O4 Sr1 O5 136.74(8) . .
O4 Sr1 O5 75.21(7) 6_556 .
O4 Sr1 O5 75.21(7) . 6_556
O4 Sr1 O5 136.74(8) 6_556 6_556
O5 Sr1 O5 91.26(12) . 6_556
O4 Sr1 O3 82.64(7) . .
O4 Sr1 O3 136.31(5) 6_556 .
O5 Sr1 O3 136.34(6) . .
O5 Sr1 O3 80.73(6) 6_556 .
O4 Sr1 O3 136.31(5) . 5_666
O4 Sr1 O3 82.64(7) 6_556 5_666
O5 Sr1 O3 80.73(6) . 5_666
O5 Sr1 O3 136.34(6) 6_556 5_666
O3 Sr1 O3 76.44(8) . 5_666
O4 Sr1 N2 136.52(6) . .
O4 Sr1 N2 136.52(6) 6_556 .
O5 Sr1 N2 71.80(7) . .
O5 Sr1 N2 71.80(7) 6_556 .
O3 Sr1 N2 64.89(5) . .
O3 Sr1 N2 64.89(5) 5_666 .
O4 Sr1 N3 70.96(7) . 5_666
O4 Sr1 N3 70.96(7) 6_556 5_666
O5 Sr1 N3 134.36(6) . 5_666
O5 Sr1 N3 134.36(6) 6_556 5_666
O3 Sr1 N3 65.52(5) . 5_666
O3 Sr1 N3 65.52(5) 5_666 5_666
N2 Sr1 N3 115.47(9) . 5_666
O4 Sr1 N6 70.05(7) . .
O4 Sr1 N6 70.05(7) 6_556 .
O5 Sr1 N6 66.86(7) . .
O5 Sr1 N6 66.86(7) 6_556 .
O3 Sr1 N6 141.65(4) . .
O3 Sr1 N6 141.65(4) 5_666 .
N2 Sr1 N6 119.28(9) . .
N3 Sr1 N6 125.25(9) 5_666 .
O4 Sr1 Sr1 112.25(6) . 5_666
O4 Sr1 Sr1 112.25(6) 6_556 5_666
O5 Sr1 Sr1 110.97(5) . 5_666
O5 Sr1 Sr1 110.97(5) 6_556 5_666
O3 Sr1 Sr1 38.22(4) . 5_666
O3 Sr1 Sr1 38.22(4) 5_666 5_666
N2 Sr1 Sr1 57.31(7) . 5_666
N3 Sr1 Sr1 58.16(7) 5_666 5_666
N6 Sr1 Sr1 176.59(7) . 5_666
C1 N1 N2 109.4(3) . .
C1 N1 H1 125.3 . .
N2 N1 H1 125.3 . .
N3 N2 N1 105.9(3) . .
N3 N2 Sr1 124.4(2) . .
N1 N2 Sr1 129.7(3) . .
N2 N3 N4 111.7(3) . .
N2 N3 Sr1 120.1(2) . 5_666
N4 N3 Sr1 128.1(2) . 5_666
C1 N4 N3 105.7(3) . .
N6 N5 C2 110.1(3) . .
N6 N5 H5 124.9 . .
C2 N5 H5 124.9 . .
N7 N6 N5 105.7(3) . .
N7 N6 Sr1 126.8(3) . .
N5 N6 Sr1 127.5(2) . .
N6 N7 N8 111.9(3) . .
C2 N8 N7 105.5(3) . .
Sr1 O3 Sr1 103.56(8) . 5_666
Sr1 O3 H3 111.1 . .
Sr1 O3 H3 111.0 5_666 .
Sr1 O4 H4C 114.0 . .
Sr1 O4 H4D 132.4 . .
H4C O4 H4D 108.2 . .
Sr1 O5 H5C 132.9 . .
Sr1 O5 H5D 116.3 . .
H5C O5 H5D 108.2 . .
O1 C1 N1 125.4(4) . .
O1 C1 N4 127.3(4) . .
N1 C1 N4 107.2(3) . .
O2 C2 N8 127.5(4) . .
O2 C2 N5 125.8(4) . .
N8 C2 N5 106.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O4 2.532(2) .
Sr1 O4 2.532(2) 6_556
Sr1 O5 2.551(2) .
Sr1 O5 2.551(2) 6_556
Sr1 O3 2.7789(15) .
Sr1 O3 2.7789(15) 5_666
Sr1 N2 2.856(3) .
Sr1 N3 2.875(3) 5_666
Sr1 N6 2.977(4) .
Sr1 Sr1 4.3663(8) 5_666
N1 C1 1.355(5) .
N1 N2 1.363(4) .
N1 H1 0.8600 .
N2 N3 1.308(5) .
N3 N4 1.364(5) .
N3 Sr1 2.875(3) 5_666
N4 C1 1.360(5) .
N5 N6 1.357(5) .
N5 C2 1.358(5) .
N5 H5 0.8600 .
N6 N7 1.295(5) .
N7 N8 1.379(5) .
N8 C2 1.355(5) .
O1 C1 1.290(5) .
O2 C2 1.277(5) .
O3 Sr1 2.7789(15) 5_666
O3 H3 0.8500 .
O4 H4C 0.8500 .
O4 H4D 0.8499 .
O5 H5C 0.8500 .
O5 H5D 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
C1 N1 N2 N3 0.0 . .
C1 N1 N2 Sr1 180.0 . .
O4 Sr1 N2 N3 -88.70(10) . .
O4 Sr1 N2 N3 88.70(10) 6_556 .
O5 Sr1 N2 N3 131.19(6) . .
O5 Sr1 N2 N3 -131.19(6) 6_556 .
O3 Sr1 N2 N3 -43.10(5) . .
O3 Sr1 N2 N3 43.10(5) 5_666 .
N3 Sr1 N2 N3 0.0 5_666 .
N6 Sr1 N2 N3 180.0 . .
Sr1 Sr1 N2 N3 0.0 5_666 .
O4 Sr1 N2 N1 91.30(10) . .
O4 Sr1 N2 N1 -91.30(10) 6_556 .
O5 Sr1 N2 N1 -48.81(6) . .
O5 Sr1 N2 N1 48.81(6) 6_556 .
O3 Sr1 N2 N1 136.90(5) . .
O3 Sr1 N2 N1 -136.90(5) 5_666 .
N3 Sr1 N2 N1 180.0 5_666 .
N6 Sr1 N2 N1 0.0 . .
Sr1 Sr1 N2 N1 180.0 5_666 .
N1 N2 N3 N4 0.0 . .
Sr1 N2 N3 N4 180.0 . .
N1 N2 N3 Sr1 180.0 . 5_666
Sr1 N2 N3 Sr1 0.0 . 5_666
N2 N3 N4 C1 0.0 . .
Sr1 N3 N4 C1 180.0 5_666 .
C2 N5 N6 N7 0.0 . .
C2 N5 N6 Sr1 180.0 . .
O4 Sr1 N6 N7 -132.96(6) . .
O4 Sr1 N6 N7 132.96(6) 6_556 .
O5 Sr1 N6 N7 51.02(7) . .
O5 Sr1 N6 N7 -51.02(7) 6_556 .
O3 Sr1 N6 N7 -85.68(8) . .
O3 Sr1 N6 N7 85.68(8) 5_666 .
N2 Sr1 N6 N7 0.0 . .
N3 Sr1 N6 N7 180.0 5_666 .
Sr1 Sr1 N6 N7 0.0 5_666 .
O4 Sr1 N6 N5 47.04(6) . .
O4 Sr1 N6 N5 -47.04(6) 6_556 .
O5 Sr1 N6 N5 -128.98(7) . .
O5 Sr1 N6 N5 128.98(7) 6_556 .
O3 Sr1 N6 N5 94.32(8) . .
O3 Sr1 N6 N5 -94.32(8) 5_666 .
N2 Sr1 N6 N5 180.0 . .
N3 Sr1 N6 N5 0.0 5_666 .
Sr1 Sr1 N6 N5 180.0 5_666 .
N5 N6 N7 N8 0.0 . .
Sr1 N6 N7 N8 180.0 . .
N6 N7 N8 C2 0.0 . .
O4 Sr1 O3 Sr1 -141.37(5) . 5_666
O4 Sr1 O3 Sr1 -63.69(9) 6_556 5_666
O5 Sr1 O3 Sr1 60.48(9) . 5_666
O5 Sr1 O3 Sr1 142.50(6) 6_556 5_666
O3 Sr1 O3 Sr1 0.0 5_666 5_666
N2 Sr1 O3 Sr1 68.35(5) . 5_666
N3 Sr1 O3 Sr1 -68.98(5) 5_666 5_666
N6 Sr1 O3 Sr1 174.50(11) . 5_666
N2 N1 C1 O1 180.0 . .
N2 N1 C1 N4 0.0 . .
N3 N4 C1 O1 180.0 . .
N3 N4 C1 N1 0.0 . .
N7 N8 C2 O2 180.0 . .
N7 N8 C2 N5 0.0 . .
N6 N5 C2 O2 180.0 . .
N6 N5 C2 N8 0.0 . .
