#------------------------------------------------------------------------------
#$Date: 2022-06-29 01:53:26 +0300 (Wed, 29 Jun 2022) $
#$Revision: 276372 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710626.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_7710626
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            'H12 N2 O10 S2 Sr'
_chemical_formula_weight         351.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.593(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9293(8)
_cell_length_b                   7.8827(5)
_cell_length_c                   11.8664(8)
_cell_measurement_reflns_used    8857
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.983
_cell_measurement_theta_min      3.111
_cell_volume                     1100.25(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8857
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.983
_diffrn_reflns_theta_max         24.983
_diffrn_reflns_theta_min         3.111
_exptl_absorpt_coefficient_mu    5.321
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         979
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0189P)²+0.8194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                922
_reflns_number_total             979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01380k2.cif
_cod_data_source_block           mo_27Sr140814_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710626
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.4942
_shelx_estimated_absorpt_t_max   0.7460
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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 0.500000 0.06875(3) 0.750000 0.02041(10) Uani 1 2 d S T P . .
S1 S 0.18287(4) 0.19225(6) 0.68285(5) 0.02548(14) Uani 1 1 d . . . . .
O1 O 0.15591(13) 0.0801(2) 0.58423(14) 0.0365(4) Uani 1 1 d . . . . .
O2 O 0.12168(13) 0.3511(2) 0.66699(14) 0.0368(4) Uani 1 1 d . . . . .
O3 O 0.30393(13) 0.21847(19) 0.71386(15) 0.0353(4) Uani 1 1 d . . . . .
N1 N 0.1366(2) 0.0996(3) 0.7890(2) 0.0427(5) Uani 1 1 d D . . . .
H11 H 0.175(2) -0.009(2) 0.807(2) 0.051 Uiso 1 1 d D U . . .
H12 H 0.139(4) 0.184(5) 0.850(3) 0.051 Uiso 0.58(4) 1 d D U P . .
H13 H 0.0531(10) 0.098(8) 0.781(6) 0.051 Uiso 0.42(4) 1 d D U P . .
OW1 O 0.62184(17) -0.0648(3) 0.93008(16) 0.0487(5) Uani 1 1 d D . . . .
HW11 H 0.686(3) -0.027(4) 0.950(3) 0.073 Uiso 1 1 d D U . . .
HW12 H 0.601(3) -0.097(4) 0.985(3) 0.073 Uiso 1 1 d D U . . .
OW2 O 0.48051(15) 0.2802(2) 0.91225(15) 0.0369(4) Uani 1 1 d D . . . .
HW21 H 0.436(3) 0.359(4) 0.908(3) 0.055 Uiso 1 1 d D U . . .
HW22 H 0.539(3) 0.311(4) 0.957(3) 0.055 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
O2 Sr1 O2 95.40(8) 4_546 3_545 ?
O2 Sr1 OW2 91.05(6) 4_546 . ?
O2 Sr1 OW2 148.12(5) 3_545 . ?
O2 Sr1 OW2 148.12(5) 4_546 2_656 ?
O2 Sr1 OW2 91.05(6) 3_545 2_656 ?
OW2 Sr1 OW2 99.75(8) . 2_656 ?
O2 Sr1 O3 79.28(5) 4_546 . ?
O2 Sr1 O3 143.05(5) 3_545 . ?
OW2 Sr1 O3 68.84(5) . . ?
OW2 Sr1 O3 76.93(6) 2_656 . ?
O2 Sr1 O3 143.05(5) 4_546 2_656 ?
O2 Sr1 O3 79.28(5) 3_545 2_656 ?
OW2 Sr1 O3 76.93(6) . 2_656 ?
OW2 Sr1 O3 68.84(5) 2_656 2_656 ?
O3 Sr1 O3 125.81(7) . 2_656 ?
O2 Sr1 OW1 76.62(6) 4_546 2_656 ?
O2 Sr1 OW1 71.70(6) 3_545 2_656 ?
OW2 Sr1 OW1 139.99(6) . 2_656 ?
OW2 Sr1 OW1 75.89(6) 2_656 2_656 ?
O3 Sr1 OW1 71.50(6) . 2_656 ?
O3 Sr1 OW1 133.35(6) 2_656 2_656 ?
O2 Sr1 OW1 71.70(6) 4_546 . ?
O2 Sr1 OW1 76.62(6) 3_545 . ?
OW2 Sr1 OW1 75.89(6) . . ?
OW2 Sr1 OW1 139.99(6) 2_656 . ?
O3 Sr1 OW1 133.35(6) . . ?
O3 Sr1 OW1 71.50(6) 2_656 . ?
OW1 Sr1 OW1 132.20(10) 2_656 . ?
O3 S1 O2 111.76(10) . . ?
O3 S1 O1 111.62(10) . . ?
O2 S1 O1 112.41(10) . . ?
O3 S1 N1 108.68(12) . . ?
O2 S1 N1 105.07(10) . . ?
O1 S1 N1 106.91(11) . . ?
S1 O2 Sr1 147.17(10) . 3_455 ?
S1 O3 Sr1 144.45(9) . . ?
S1 N1 H11 110.9(17) . . ?
S1 N1 H12 107(3) . . ?
H11 N1 H12 118(3) . . ?
S1 N1 H13 114(4) . . ?
H11 N1 H13 116(4) . . ?
H12 N1 H13 89(5) . . ?
Sr1 OW1 HW11 117(3) . . ?
Sr1 OW1 HW12 127(3) . . ?
HW11 OW1 HW12 107(4) . . ?
Sr1 OW2 HW21 126(2) . . ?
Sr1 OW2 HW22 120(2) . . ?
HW21 OW2 HW22 106(3) . . ?
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 O2 2.5489(15) 4_546 ?
Sr1 O2 2.5489(15) 3_545 ?
Sr1 OW2 2.5861(17) . ?
Sr1 OW2 2.5862(17) 2_656 ?
Sr1 O3 2.5910(15) . ?
Sr1 O3 2.5911(15) 2_656 ?
Sr1 OW1 2.5984(18) 2_656 ?
Sr1 OW1 2.5984(18) . ?
S1 O3 1.4445(16) . ?
S1 O2 1.4460(16) . ?
S1 O1 1.4589(16) . ?
S1 N1 1.630(2) . ?
N1 H11 0.975(10) . ?
N1 H12 0.980(10) . ?
N1 H13 0.985(10) . ?
OW1 HW11 0.82(3) . ?
OW1 HW12 0.77(3) . ?
OW2 HW21 0.81(3) . ?
OW2 HW22 0.84(3) . ?
