Accelerated discovery of thermostable high-energy materials with intramolecular donor-acceptor building blocks.
Ma, Qing; Cheng, Zhen; Yang, Lei; Du, Wei; Yin, Yilin; Ma, Wenqiang; Fan, Guijuan; Li, Jinshan; Chemical communications (Cambridge, England) 58 (2022) 4460–4463; doi:10.1039/d2cc00074a

data_7129854
_publ_section_title
;
 Accelerated discovery of thermostable high-energy materials with
 intramolecular donor-acceptor building blocks.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4460
_journal_page_last               4463
_journal_paper_doi               10.1039/d2cc00074a
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C2 H6 O S, C5 H3 N11 O3, H2 O'
_chemical_formula_sum            'C7 H11 N11 O5 S'
_chemical_formula_weight         361.33
_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             2021-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-23 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                85.857(6)
_cell_angle_beta                 86.344(4)
_cell_angle_gamma                88.325(5)
_cell_formula_units_Z            8
_cell_length_a                   5.5300(8)
_cell_length_b                   17.308(3)
_cell_length_c                   29.896(4)
_cell_measurement_reflns_used    2531
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.424
_cell_measurement_theta_min      2.503
_cell_volume                     2847.3(7)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_unetI/netI     0.1345
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            29326
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.053
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1147 before and 0.0632 after correction. The Ratio of minimum to maximum transmission is 0.9223. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         10458
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.0864
_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^)+(0.0889P)^2^+6.5574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5158
_reflns_number_total             10458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00074a2.cif
_cod_data_source_block           mo_20211026_0m
_cod_depositor_comments
'Adding full bibliography for 7129854--7129855.cif.'
_cod_original_cell_volume        2847.3(8)
_cod_database_code               7129854
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.967
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H30-H13A
 2.2 with sigma of 0.02
3.a Free rotating group:
 O5(H5A,H5B), O4(H4A,H4B), O20(H20A,H20B), O13(H13A,H13B)
3.b Rotating group:
 N16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 N14(H14), N4(H4), N30(H30), N37(H37)
3.d X=CH2 refined with riding coordinates:
 N38(H38A,H38B), N10(H10A,H10B), N29(H29A,H29B)
3.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C), C21(H21A,
 H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'