Optimizing optical anisotropy in low-dimensional structures <i>via</i> intralayer hydrogen bonding modulation and anionic substitution.
Arif, Muhammad; Liu, Xu; Jia, Hangwei; Yang, Zhihua; Hou, Xueling; Pan, Shilie; Materials horizons 12 (2025) 3538–3545; doi:10.1039/d4mh01790k

data_1574006
_publ_section_title
;
 Optimizing optical anisotropy in low-dimensional structures <i>via</i>
 intralayer hydrogen bonding modulation and anionic substitution.
;
_journal_issue                   10
_journal_name_full               'Materials horizons'
_journal_page_first              3538
_journal_page_last               3545
_journal_paper_doi               10.1039/d4mh01790k
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'H2 N O3 S, C4 H6 N3'
_chemical_formula_sum            'C4 H8 N4 O3 S'
_chemical_formula_weight         192.20
_chemical_name_systematic        'Aminopyrazine Sulfamate'
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.254(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.329(2)
_cell_length_b                   8.9732(6)
_cell_length_c                   7.4927(6)
_cell_measurement_reflns_used    2332
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.51
_cell_volume                     1538.3(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5566
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         3.506
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1224 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.8682.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.008(2)
_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   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0392
_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/[\s^2^(Fo^2^)+(0.0410P)^2^+0.9410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1433
_reflns_number_total             1730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01790k2.cif
_cod_data_source_block           5555555
_cod_depositor_comments
'Adding full bibliography for 1574003--1574009.cif.'
_cod_database_code               1574006
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.931
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1A,H1B} of N1, All N(H) groups
 At 1.5 times of:
  {H4A,H4B} of N4
2.a Riding coordinates:
 N1(H1A,H1B), N3(H3), N4(H4A,H4B), C2(H2), C3(H3A), C4(H4)
;
_shelx_res_checksum              53421
_olex2_submission_special_instructions 'No special instructions were received'