High density assembly of energetic molecules under the constraint of defected 2D materials
Yan, Qi-Long; Yang, Zhijian; Zhang, Xue-Xue; Lyu, Jie-Yao; He, Wei; Huang, Shi; Liu, Pei-Jin; Zhang, Chaoyang; Zhang, Qing-Hua; He, Guo-Qiang; Nie, Fu-De; Journal of Materials Chemistry A 7 (2019) 17806–; doi:10.1039/C9TA03990B

data_7237669
_publ_section_title
;
 High density assembly of energetic molecules under the constraint of
 defected 2D materials
;
_journal_issue                   30
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              17806
_journal_paper_doi               10.1039/C9TA03990B
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C4 H8 N8 O8'
_chemical_formula_sum            'C4 H8 N8 O8'
_chemical_formula_weight         296.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-18
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_audit_update_record
;
2018-06-20 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.527(5)
_cell_length_b                   10.926(7)
_cell_length_c                   7.335(5)
_cell_measurement_reflns_used    263
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      3.73
_cell_volume                     510.7(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4318
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.767
_diffrn_reflns_theta_min         3.402
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.8971.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'metallic dark white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0617P)^2^+0.0840P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1060
_reflns_number_total             1193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta03990b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        510.6(6)
_cod_database_code               7237669
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.947
_olex2_refinement_description
;
;
_shelx_res_checksum              125
_shelx_hkl_checksum              26902
_olex2_submission_special_instructions 'No special instructions were received'