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_1574009
_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         'C F3 O3 S, C4 H5 N3, C4 H6 N3'
_chemical_formula_sum            'C9 H11 F3 N6 O3 S'
_chemical_formula_weight         340.30
_chemical_name_systematic        'Aminopyrazine triflate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-27
_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                71.944(12)
_cell_angle_beta                 81.828(12)
_cell_angle_gamma                83.043(12)
_cell_formula_units_Z            2
_cell_length_a                   8.658(3)
_cell_length_b                   8.791(3)
_cell_length_c                   9.477(3)
_cell_measurement_reflns_used    2622
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.80
_cell_volume                     676.6(4)
_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      273.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0703
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8972
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         2.274
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0810 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.9034.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0927P)^2^+0.2385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1943
_reflns_number_total             2463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01790k2.cif
_cod_data_source_block           trifliccollect
_cod_depositor_comments
'Adding full bibliography for 1574003--1574009.cif.'
_cod_database_code               1574009
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Riding coordinates:
 N1(H1A,H1B), N4(H4A,H4B), N6(H6), C2(H2), C4(H4), C7(H7), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_shelx_res_checksum              88055
_olex2_submission_special_instructions 'No special instructions were received'