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_7240921
_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 H8 N6 Na O5'
_chemical_formula_sum            'C2 H8 N6 Na O5'
_chemical_formula_weight         219.13
_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                84.312(14)
_cell_angle_beta                 78.116(14)
_cell_angle_gamma                68.519(14)
_cell_formula_units_Z            2
_cell_length_a                   6.450(5)
_cell_length_b                   6.733(7)
_cell_length_c                   10.676(7)
_cell_measurement_reflns_used    547
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.890
_cell_measurement_theta_min      3.253
_cell_volume                     422.0(6)
_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 0.983
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2287
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.209
_diffrn_reflns_theta_min         1.950
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0712 before and 0.0365 after correction. The Ratio of minimum to maximum transmission is 0.7644. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       block
_exptl_crystal_F_000             226
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1634
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0752
_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^)+(0.1389P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1009
_reflns_number_total             1634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00643b2.cif
_cod_data_source_block           emof1
_cod_database_code               7240921
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.938
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O3-H3C = O3-H3D
 0.85 with sigma of 0.02
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 O4-H4A = O4-H4B
 0.85 with sigma of 0.02
 H3C-H3D
 1.34 with sigma of 0.04
 H5A-H5B
 1.34 with sigma of 0.04
 H4A-H4B
 1.34 with sigma of 0.04
 Na1-H3C \\sim Na1-H3D
 with sigma of 0.02
 Na1-H5A \\sim Na1-H5B
 with sigma of 0.02
3.a X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_shelx_res_checksum              19239
_olex2_submission_special_instructions 'No special instructions were received'