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_1574008
_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         '2(B H3 O3), C4 H5 N3'
_chemical_formula_sum            'C4 H11 B2 N3 O6'
_chemical_formula_weight         218.78
_chemical_name_systematic        'Aminopyrazine Borate'
_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
_atom_sites_solution_primary     iterative
_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                 107.188(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2656(14)
_cell_length_b                   3.7235(5)
_cell_length_c                   13.2934(19)
_cell_measurement_reflns_used    1591
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      3.21
_cell_volume                     485.43(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.952
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3009
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_min         2.077
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.071(16)
_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   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         854
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0481
_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^)+0.4792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                744
_reflns_number_total             854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01790k2.cif
_cod_data_source_block           sss
_cod_depositor_comments
'Adding full bibliography for 1574003--1574009.cif.'
_cod_database_code               1574008
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H1C-C1
 0.85 with sigma of 0.001
3. Others
 Fixed Sof: N1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
4.a Riding coordinates:
 N1(H1A,H1B,H1C,N2,C1,C2), N1(H2), O1(H1), O2(H2A), O3(H3)
;
_shelx_res_checksum              13078
_olex2_submission_special_instructions 'No special instructions were received'