A simple and versatile strategy for taming FOX-7.
Yan, Chao; Yang, Hongwei; Qi, Xiujuan; Jin, Yunhe; Wang, Kangcai; Liu, Tianlin; Tian, Junjun; Nie, Fude; Cheng, Guangbin; Zhang, Qinghua; Chemical communications (Cambridge, England) 54 (2018) 9333–9336; doi:10.1039/c8cc05562a

data_7122048
_publ_section_title
;
 A simple and versatile strategy for taming FOX-7.
;
_journal_issue                   67
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9333
_journal_page_last               9336
_journal_paper_doi               10.1039/c8cc05562a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C4 H5 N7 O8'
_chemical_formula_sum            'C4 H5 N7 O8'
_chemical_formula_weight         279.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-24
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_audit_update_record
;
2018-07-26 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                99.275(11)
_cell_angle_beta                 90.656(10)
_cell_angle_gamma                93.353(10)
_cell_formula_units_Z            4
_cell_length_a                   5.886(3)
_cell_length_b                   8.134(4)
_cell_length_c                   20.460(9)
_cell_measurement_reflns_used    2039
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.88
_cell_volume                     964.9(8)
_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      173
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_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
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_number            4369
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         1.009
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0737 before and 0.0570 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0719 before and 0.0534 after correction.
 The Ratio of minimum to maximum transmission is 0.81.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 14021 reflections, Rint = 0.0850
 (5667 with I > 3sig(I), Rint = 0.0719)
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      8.674
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0806P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2965
_reflns_number_total             4369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05562a2.cif
_cod_data_source_block           twin4
_cod_depositor_comments
'Adding full bibliography for 7122046--7122052.cif.'
_cod_database_code               7122048
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O4-O13
 -4 with sigma of 0.02
3. Others
 Fixed 1: DFIX(-4)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C8(H8)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C2(H2A,H2B), C5(H5A,H5B), C1(H1A,H1B)
;
_shelx_res_checksum              59699
_shelx_hkl_checksum              22573
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'