New Alkaline-Earth Amidosulfates and their Unexpected Decomposition to S4N4
Gross, Peter; Zhang, Yue; Bayarjargal, Lkhamsuren; Winkler, Bjoern; Höppe, Henning A.; Dalton Transactions  (2022) –; doi:10.1039/D2DT01380K

data_7710632
_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            'H4 N2 O6 S2 Sr'
_chemical_formula_weight         279.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 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                 107.7870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0050(2)
_cell_length_b                   7.0430(2)
_cell_length_c                   7.2915(2)
_cell_measurement_reflns_used    145939
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.681
_cell_measurement_theta_min      2.892
_cell_volume                     342.539(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0567
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            145939
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         68.681
_diffrn_reflns_theta_min         2.892
_exptl_absorpt_coefficient_mu    8.467
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.713
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7102
_exptl_transmission_factor_min   0.5107
_refine_diff_density_max         1.758
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.260
_refine_ls_abs_structure_details
;
 Flack x determined using 3915 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.054(3)
_refine_ls_extinction_coef       0.060(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         12344
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0394
_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/[\s^2^(Fo^2^)+(0.0489P)^2^+0.1864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.844
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                10204
_reflns_number_total             12344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01380k2.cif
_cod_data_source_block           mo_PG_19_1144_0m
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7710632
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              32866
_shelx_hkl_checksum              89444