Strategically designed metal-free deep-ultraviolet birefringent crystals with superior optical properties.
Li, Yang; Chen, Xinglong; Ok, Kang Min; Chemical science 15 (2024) 15145–15151; doi:10.1039/d4sc04155k

data_1572374
_publ_section_title
;
 Strategically designed metal-free deep-ultraviolet birefringent crystals
 with superior optical properties.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              15145
_journal_page_last               15151
_journal_paper_doi               10.1039/d4sc04155k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C H3 O3 S, C H6 N3'
_chemical_formula_sum            'C2 H9 N3 O3 S'
_chemical_formula_weight         155.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-23 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.800(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0029(11)
_cell_length_b                   7.3514(5)
_cell_length_c                   10.4776(7)
_cell_measurement_reflns_used    6829
_cell_measurement_temperature    299.15
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.191
_cell_volume                     751.33(11)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Bruker D8_QUEST'
_diffrn_measurement_device_type  'Bruker D8_QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6829
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         3.191
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1220 before and 0.1009 after correction.
The Ratio of minimum to maximum transmission is 0.5620.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0209P)^2^+2.8638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                828
_reflns_number_total             940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04155k2.cif
_cod_data_source_block           2_pl
_cod_depositor_comments          'Adding full bibliography for 1572374.cif.'
_cod_database_code               1572374
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
2.a Riding coordinates:
 C2(H2a,H2b), N1(H1a,H1b), N2(H2)
;
_shelx_res_checksum              28069
_olex2_submission_special_instructions 'No special instructions were received'