#------------------------------------------------------------------------------
#$Date: 2022-06-29 01:53:26 +0300 (Wed, 29 Jun 2022) $
#$Revision: 276372 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710623.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_7710623
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 Mg N2 O10 S2'
_chemical_formula_weight         288.55
_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-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                 91.574(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1147(3)
_cell_length_b                   5.2369(3)
_cell_length_c                   15.3002(8)
_cell_measurement_reflns_used    13322
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      32.484
_cell_measurement_theta_min      2.663
_cell_volume                     489.76(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0488
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13322
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.484
_diffrn_reflns_theta_min         2.663
_exptl_absorpt_coefficient_mu    0.654
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7464
_exptl_transmission_factor_min   0.6377
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1758
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0338
_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)+(0.0446P)²+0.1754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1398
_reflns_number_total             1758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01380k2.cif
_cod_data_source_block           mo_PG_16_820_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710623
_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.
;
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
S1 S 0.25633(6) 0.27259(7) 0.32710(2) 0.01546(11) Uani 1 1 d . . . . .
Mg2 Mg 0.000000 0.500000 0.500000 0.01458(17) Uani 1 2 d S . P . .
N1 N 0.2702(3) -0.0409(3) 0.32022(10) 0.0258(3) Uani 1 1 d D . . . .
HN11 H 0.391(3) -0.078(4) 0.2825(12) 0.031 Uiso 1 1 d D U . . .
HN12 H 0.142(3) -0.103(4) 0.2898(14) 0.031 Uiso 1 1 d D U . . .
OW1 O -0.1915(2) 0.7594(2) 0.43372(8) 0.0239(3) Uani 1 1 d D . . . .
HW11 H -0.198(4) 0.910(5) 0.4499(16) 0.036 Uiso 1 1 d D U . . .
HW12 H -0.211(4) 0.764(5) 0.3823(16) 0.036 Uiso 1 1 d D U . . .
OW2 O 0.2648(2) 0.7512(2) 0.49587(9) 0.0227(3) Uani 1 1 d D . . . .
HW21 H 0.361(4) 0.712(5) 0.5212(17) 0.034 Uiso 1 1 d D U . . .
HW22 H 0.292(4) 0.784(5) 0.4443(16) 0.034 Uiso 1 1 d D U . . .
O1 O 0.0765(2) 0.3194(3) 0.38517(8) 0.0240(3) Uani 1 1 d . . . . .
O2 O 0.2116(2) 0.3797(3) 0.24122(8) 0.0314(3) Uani 1 1 d . . . . .
O3 O 0.4660(2) 0.3531(3) 0.36227(10) 0.0339(3) Uani 1 1 d . . . . .
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'
Mg Mg 0.0486 0.0363 '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'
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
O3 S1 O2 111.71(9) . . ?
O3 S1 O1 113.77(8) . . ?
O2 S1 O1 111.23(8) . . ?
O3 S1 N1 105.60(9) . . ?
O2 S1 N1 109.68(8) . . ?
O1 S1 N1 104.37(8) . . ?
OW1 Mg2 OW1 180.00(7) 3_566 . ?
OW1 Mg2 O1 88.71(5) 3_566 . ?
OW1 Mg2 O1 91.29(5) . . ?
OW1 Mg2 O1 91.29(5) 3_566 3_566 ?
OW1 Mg2 O1 88.71(5) . 3_566 ?
O1 Mg2 O1 180.0 . 3_566 ?
OW1 Mg2 OW2 89.99(6) 3_566 . ?
OW1 Mg2 OW2 90.01(6) . . ?
O1 Mg2 OW2 93.96(5) . . ?
O1 Mg2 OW2 86.04(5) 3_566 . ?
OW1 Mg2 OW2 90.01(6) 3_566 3_566 ?
OW1 Mg2 OW2 89.99(6) . 3_566 ?
O1 Mg2 OW2 86.04(5) . 3_566 ?
O1 Mg2 OW2 93.96(5) 3_566 3_566 ?
OW2 Mg2 OW2 180.0 . 3_566 ?
S1 O1 Mg2 142.38(8) . . ?
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
S1 O3 1.4401(13) . ?
S1 O2 1.4478(13) . ?
S1 O1 1.4532(12) . ?
S1 N1 1.6477(16) . ?
Mg2 OW1 2.0444(12) 3_566 ?
Mg2 OW1 2.0444(12) . ?
Mg2 O1 2.0606(11) . ?
Mg2 O1 2.0606(11) 3_566 ?
Mg2 OW2 2.0886(13) . ?
Mg2 OW2 2.0886(13) 3_566 ?
