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_7710625
_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            'N4 S4'
_chemical_formula_weight         184.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-06 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.628(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6933(5)
_cell_length_b                   7.1572(4)
_cell_length_c                   8.7826(6)
_cell_measurement_reflns_used    628
_cell_measurement_temperature    278(2)
_cell_measurement_theta_max      21.536
_cell_measurement_theta_min      3.224
_cell_volume                     545.88(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      278(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            628
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        21.535
_diffrn_reflns_theta_max         21.535
_diffrn_reflns_theta_min         3.224
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.744640
_exptl_transmission_factor_min   0.471427
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0516P)^2^+0.9170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                528
_reflns_number_total             628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01380k2.cif
_cod_data_source_block           mo_100_yellow_cryst_c_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7710625
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              49884
_shelx_hkl_checksum              59657