#------------------------------------------------------------------------------
#$Date: 2022-06-29 01:53:26 +0300 (Wed, 29 Jun 2022) $
#$Revision: 276372 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710629.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_7710629
loop_
_publ_author_name
'Gross, Peter'
'Zhang, Yue'
'Bayarjargal, Lkhamsuren'
'Winkler, Bjoern'
'Höppe, Henning A.'
_publ_section_title
;
 New Alkaline-Earth Amidosulfates and their Unexpected Decomposition to
 S4N4
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01380K
_journal_year                    2022
_chemical_formula_sum            'H6 N2 O7 S2 Sr'
_chemical_formula_weight         297.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-10-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.8013(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0842(3)
_cell_length_b                   7.2765(3)
_cell_length_c                   14.8525(6)
_cell_measurement_reflns_used    79259
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      35.699
_cell_measurement_theta_min      2.813
_cell_volume                     746.59(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            79259
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.699
_diffrn_reflns_theta_min         2.813
_exptl_absorpt_coefficient_mu    7.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.649
_exptl_crystal_description       Prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.7470
_exptl_transmission_factor_min   0.4059
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0164(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3466
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0272P)²+0.4252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3037
_reflns_number_total             3466
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01380k2.cif
_cod_data_source_block           mo_PG_20_1149_a_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710629
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.13727(2) 0.77709(2) 0.43941(2) 0.00896(4) Uani 1 1 d . . . . .
S1 S -0.29945(5) 0.73532(5) 0.51795(2) 0.00872(7) Uani 1 1 d . . . . .
O11 O 0.2087(2) 0.44109(17) 0.49005(10) 0.0227(3) Uani 1 1 d . . . . .
O12 O 0.50547(19) 0.7487(2) 0.46381(10) 0.0244(3) Uani 1 1 d . . . . .
O13 O -0.17529(17) 0.88266(16) 0.49713(8) 0.0148(2) Uani 1 1 d . . . . .
N1 N -0.3141(2) 0.7714(2) 0.62438(11) 0.0194(3) Uani 1 1 d D . . . .
H11 H -0.188(2) 0.753(3) 0.6672(15) 0.023 Uiso 1 1 d D U . . .
H12 H -0.405(3) 0.688(3) 0.6447(17) 0.023 Uiso 1 1 d D U . . .
S2 S 0.22877(5) 0.88217(5) 0.70145(2) 0.00816(7) Uani 1 1 d . . . . .
O21 O 0.23502(19) 0.76985(16) 0.62045(8) 0.0142(2) Uani 1 1 d . . . . .
O22 O -0.06050(16) 0.99697(17) 0.31455(8) 0.0143(2) Uani 1 1 d . . . . .
O23 O 0.24331(19) 0.73000(17) 0.28338(8) 0.0154(2) Uani 1 1 d . . . . .
N2 N 0.4151(2) 1.0202(2) 0.72445(11) 0.0185(3) Uani 1 1 d D . . . .
H21 H 0.525(2) 0.938(3) 0.7372(16) 0.022 Uiso 1 1 d D U . . .
H22 H 0.423(3) 1.097(3) 0.6721(12) 0.022 Uiso 1 1 d D U . . .
OW O -0.13294(19) 0.59013(18) 0.33011(9) 0.0181(2) Uani 1 1 d D . . . .
HW1 H -0.175(3) 0.487(2) 0.3617(15) 0.027 Uiso 1 1 d D U . . .
HW2 H -0.081(3) 0.537(3) 0.2805(12) 0.027 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O12 Sr1 O11 75.76(5) . . ?
O12 Sr1 OW 129.16(5) . . ?
O11 Sr1 OW 75.86(4) . . ?
O12 Sr1 O22 121.30(4) . . ?
O11 Sr1 O22 146.05(4) . . ?
OW Sr1 O22 70.87(4) . . ?
O12 Sr1 O23 68.34(4) . . ?
O11 Sr1 O23 93.33(4) . . ?
OW Sr1 O23 72.21(4) . . ?
O22 Sr1 O23 70.40(4) . . ?
O12 Sr1 O21 79.87(4) . . ?
O11 Sr1 O21 72.03(4) . . ?
OW Sr1 O21 128.26(4) . . ?
O22 Sr1 O21 135.94(4) . . ?
O23 Sr1 O21 147.55(4) . . ?
O12 Sr1 O13 90.28(4) . 3_576 ?
O11 Sr1 O13 141.97(4) . 3_576 ?
OW Sr1 O13 135.66(4) . 3_576 ?
O22 Sr1 O13 71.05(4) . 3_576 ?
O23 Sr1 O13 114.38(4) . 3_576 ?
O21 Sr1 O13 70.75(4) . 3_576 ?
O12 Sr1 O13 150.75(4) . . ?
O11 Sr1 O13 107.70(4) . . ?
OW Sr1 O13 78.59(4) . . ?
O22 Sr1 O13 72.40(4) . . ?
O23 Sr1 O13 138.39(4) . . ?
O21 Sr1 O13 74.04(4) . . ?
O13 Sr1 O13 68.93(4) 3_576 . ?
O12 Sr1 O11 136.50(4) . 3_566 ?
O11 Sr1 O11 63.88(5) . 3_566 ?
OW Sr1 O11 56.49(4) . 3_566 ?
O22 Sr1 O11 101.66(4) . 3_566 ?
O23 Sr1 O11 127.00(4) . 3_566 ?
O21 Sr1 O11 73.10(4) . 3_566 ?
O13 Sr1 O11 111.34(3) 3_576 3_566 ?
O13 Sr1 O11 45.76(3) . 3_566 ?
O12 Sr1 S1 151.68(3) . . ?
O11 Sr1 S1 87.25(3) . . ?
OW Sr1 S1 65.57(3) . . ?
O22 Sr1 S1 85.20(3) . . ?
O23 Sr1 S1 136.26(3) . . ?
O21 Sr1 S1 73.33(3) . . ?
O13 Sr1 S1 89.45(3) 3_576 . ?
O13 Sr1 S1 21.71(3) . . ?
O11 Sr1 S1 24.12(2) 3_566 . ?
O12 Sr1 Sr1 122.26(4) . 3_576 ?
O11 Sr1 Sr1 131.39(3) . 3_576 ?
OW Sr1 Sr1 108.18(3) . 3_576 ?
O22 Sr1 Sr1 67.65(3) . 3_576 ?
O23 Sr1 Sr1 134.79(3) . 3_576 ?
O21 Sr1 Sr1 68.49(3) . 3_576 ?
O13 Sr1 Sr1 34.59(2) 3_576 3_576 ?
O13 Sr1 Sr1 34.34(3) . 3_576 ?
O11 Sr1 Sr1 78.20(2) 3_566 3_576 ?
S1 Sr1 Sr1 55.174(7) . 3_576 ?
O12 S1 O11 113.68(9) 1_455 3_566 ?
O12 S1 O13 112.32(8) 1_455 . ?
O11 S1 O13 109.44(8) 3_566 . ?
O12 S1 N1 105.76(9) 1_455 . ?
O11 S1 N1 110.27(8) 3_566 . ?
O13 S1 N1 104.94(8) . . ?
O12 S1 Sr1 127.49(6) 1_455 . ?
O11 S1 Sr1 67.38(6) 3_566 . ?
O13 S1 Sr1 42.24(5) . . ?
N1 S1 Sr1 123.52(6) . . ?
S1 O11 Sr1 151.32(8) 3_566 . ?
S1 O11 Sr1 88.50(6) 3_566 3_566 ?
Sr1 O11 Sr1 116.12(5) . 3_566 ?
S1 O12 Sr1 154.94(9) 1_655 . ?
S1 O13 Sr1 129.05(7) . 3_576 ?
S1 O13 Sr1 116.05(7) . . ?
Sr1 O13 Sr1 111.07(4) 3_576 . ?
O23 S2 O22 112.32(7) 4_576 3_576 ?
O23 S2 O21 111.48(7) 4_576 . ?
O22 S2 O21 112.06(7) 3_576 . ?
O23 S2 N2 105.48(8) 4_576 . ?
O22 S2 N2 104.88(8) 3_576 . ?
O21 S2 N2 110.19(8) . . ?
S2 O21 Sr1 141.45(7) . . ?
S2 O22 Sr1 140.94(7) 3_576 . ?
S2 O23 Sr1 146.88(7) 4_575 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O12 2.5610(13) . ?
Sr1 O11 2.5751(13) . ?
Sr1 OW 2.6026(13) . ?
Sr1 O22 2.6097(11) . ?
Sr1 O23 2.6123(12) . ?
Sr1 O21 2.6244(12) . ?
Sr1 O13 2.6416(12) 3_576 ?
Sr1 O13 2.6587(12) . ?
Sr1 O11 3.2809(15) 3_566 ?
Sr1 S1 3.5531(4) . ?
Sr1 Sr1 4.3699(3) 3_576 ?
S1 O12 1.4400(13) 1_455 ?
S1 O11 1.4522(13) 3_566 ?
S1 O13 1.4627(12) . ?
S1 N1 1.6281(15) . ?
O11 S1 1.4522(13) 3_566 ?
O11 Sr1 3.2809(15) 3_566 ?
O12 S1 1.4400(13) 1_655 ?
O13 Sr1 2.6416(12) 3_576 ?
S2 O23 1.4499(12) 4_576 ?
S2 O22 1.4579(12) 3_576 ?
S2 O21 1.4631(12) . ?
S2 N2 1.6334(15) . ?
O22 S2 1.4578(12) 3_576 ?
O23 S2 1.4499(12) 4_575 ?
