Self-assembled energetic 3D metal-organic framework [Na<sub>8</sub>(N<sub>5</sub>)<sub>8</sub>(H<sub>2</sub>O)<sub>3</sub>]<sub>n</sub> based on cyclo-N<sub>5</sub><sup/>.
Xu, Yuangang; Wang, Pengcheng; Lin, Qiuhan; Mei, Xuefeng; Lu, Ming; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1398–1401; doi:10.1039/c7dt04501h

data_7045183
_publ_section_title
;
 Self-assembled energetic 3D metal-organic framework
 [Na<sub>8</sub>(N<sub>5</sub>)<sub>8</sub>(H<sub>2</sub>O)<sub>3</sub>]<sub>n</sub>
 based on cyclo-N<sub>5</sub><sup/>.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1398
_journal_page_last               1401
_journal_paper_doi               10.1039/c7dt04501h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '1/48(N240 Na46 O18), 1/24(Na)'
_chemical_formula_sum            'H0.75 N5 Na O0.375'
_chemical_formula_weight         99.78
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-21
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-21 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   18.238(10)
_cell_length_b                   18.238(10)
_cell_length_c                   18.238(10)
_cell_measurement_reflns_used    611
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.50
_cell_volume                     6066(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      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0717
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14408
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.233
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1491 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.8830. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details          'TITL mo_2017229-63_0m_a.res in Pm-3n'
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0606
_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^)+(0.1319P)^2^+1.7179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                941
_reflns_number_total             1279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04501h2.cif
_cod_data_source_block           mo_2017229-63_0m_sq_s
_cod_depositor_comments
;
         Adding full bibliography for 7045183.cif.

2024-03-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'N40 Na8 O3'
_cod_original_formula_weight         792.32
_cod_original_formula_moiety         '0.17(N240 Na46 O18), 0.33(Na)'
_cod_original_formula_units_Z            6
_cod_original_cell_volume        6067(10)
_cod_database_code               7045183
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.952
_olex2_refinement_description
;
1. Others
 Fixed Sof: O2(0.25) O1(0.125)
;
_olex2_submission_special_instructions 'No special instructions were received'