Constructing 3D layered energetic metal-organic framework with strong stacking interactions of hydrogen-bridged rings: the way to insensitive high energy complex
Chen, Xiang; Guo, Zhaoqi; Zhang, Cong; Gao, Rong; Zhang, Jianguo; Ma, Haixia; CrystEngComm  (2020) –; doi:10.1039/D0CE00643B

data_7240922
_publ_section_title
;
 Constructing 3D layered energetic metal-organic framework with strong
 stacking interactions of hydrogen-bridged rings: the way to insensitive
 high energy complex
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00643B
_journal_year                    2020
_chemical_formula_moiety         'C2 H4 N6 Na O3'
_chemical_formula_sum            'C2 H4 N6 Na O3'
_chemical_formula_weight         183.10
_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     direct
_audit_creation_date             2019-12-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                106.150(9)
_cell_angle_beta                 90.023(10)
_cell_angle_gamma                98.389(8)
_cell_formula_units_Z            2
_cell_length_a                   3.752(2)
_cell_length_b                   7.270(4)
_cell_length_c                   12.060(7)
_cell_measurement_reflns_used    515
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.567
_cell_measurement_theta_min      3.521
_cell_volume                     312.3(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1732
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.318
_diffrn_reflns_theta_min         1.760
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0911 before and 0.0352 after correction. The Ratio of minimum to maximum transmission is 0.7364. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            'dull red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       block
_exptl_crystal_F_000             186
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1294
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0514P)^2^+0.1850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                946
_reflns_number_total             1294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00643b2.cif
_cod_data_source_block           emof2
_cod_database_code               7240922
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.933
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1B = O1-H1A
 0.86 with sigma of 0.02
 H1B-H1A
 1.39 with sigma of 0.04
3.a X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_shelx_res_checksum              39837
_olex2_submission_special_instructions 'No special instructions were received'