#------------------------------------------------------------------------------
#$Date: 2024-03-12 11:54:07 +0200 (Tue, 12 Mar 2024) $
#$Revision: 290444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/51/7045183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7045183
loop_
_publ_author_name
'Xu, Yuangang'
'Wang, Pengcheng'
'Lin, Qiuhan'
'Mei, Xuefeng'
'Lu, Ming'
_publ_section_title
;
 Self-assembled energetic 3D metal-organic framework
 [Na₈(N₅)₈(H₂O)₃]ₙ
 based on cyclo-N₅<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       'φ and ω 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 λ/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/[σ²(Fo²)+(0.1319P)²+1.7179P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
N6 N 0.2500 0.59311(11) 0.09311(11) 0.0465(10) Uani 1 2 d S T P
Na1 Na 0.31514(4) 0.68486(4) 0.31514(4) 0.0165(4) Uani 1 3 d S T P
N5 N 0.29308(15) 0.59468(11) 0.15185(11) 0.0394(7) Uani 1 1 d . . .
Na4 Na 0.5000 0.5000 0.5000 0.229(10) Uani 1 24 d S T P
N1 N 0.31506(17) 0.6900(2) 0.5000 0.0359(8) Uani 1 2 d S T P
Na2 Na 0.5000 0.80469(7) 0.38001(8) 0.0276(4) Uani 1 2 d S T P
N4 N 0.27639(13) 0.65428(11) 0.18904(11) 0.0311(6) Uani 1 1 d . . .
N2 N 0.34965(12) 0.71580(15) 0.44153(11) 0.0390(6) Uani 1 1 d . . .
N3 N 0.40526(12) 0.75665(15) 0.46361(11) 0.0429(7) Uani 1 1 d . . .
O2 O 0.5000 0.9450(4) 0.3970(5) 0.067(2) Uani 0.5 2 d S T P
O1 O 0.5000 0.8887(5) 0.5000 0.061(3) Uani 0.5 4 d S T P
Na3 Na 0.2500 0.5000 0.0000 0.0828(18) Uani 1 8 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N5 N6 N5 108.4(3) . 18_554
N5 N6 Na3 125.83(14) . .
N5 N6 Na3 125.82(14) 18_554 .
Na1 Na1 Na2 109.06(3) 13_455 33_666
Na1 Na1 Na2 109.06(3) 13_455 .
Na1 Na1 Na2 109.06(3) 13_455 6_566
Na2 Na1 Na2 109.88(3) 33_666 .
Na2 Na1 Na2 109.88(3) 6_566 33_666
Na2 Na1 Na2 109.88(3) 6_566 .
N4 Na1 Na1 55.08(6) . 13_455
N4 Na1 Na1 55.08(6) 12_665 13_455
N4 Na1 Na1 55.08(6) 6_566 13_455
N4 Na1 Na2 122.44(6) 12_665 6_566
N4 Na1 Na2 54.07(5) 12_665 .
N4 Na1 Na2 127.68(6) 6_566 6_566
N4 Na1 Na2 127.68(6) . .
N4 Na1 Na2 54.07(5) . 6_566
N4 Na1 Na2 122.44(6) . 33_666
N4 Na1 Na2 127.68(6) 12_665 33_666
N4 Na1 Na2 122.44(6) 6_566 .
N4 Na1 Na2 54.07(5) 6_566 33_666
N4 Na1 N4 90.48(8) 12_665 .
N4 Na1 N4 90.48(8) 12_665 6_566
N4 Na1 N4 90.48(8) 6_566 .
N2 Na1 Na1 123.87(7) 12_665 13_455
N2 Na1 Na1 123.87(7) . 13_455
N2 Na1 Na1 123.87(7) 6_566 13_455
N2 Na1 Na2 53.74(6) 12_665 33_666
N2 Na1 Na2 127.05(8) 6_566 33_666
N2 Na1 Na2 56.15(6) . 33_666
N2 Na1 Na2 56.15(6) 12_665 6_566
N2 Na1 Na2 56.15(6) 6_566 .
N2 Na1 Na2 53.74(6) 6_566 6_566
N2 Na1 Na2 127.05(8) . 6_566
N2 Na1 Na2 127.05(8) 12_665 .
N2 Na1 Na2 53.74(6) . .
N2 Na1 N4 87.76(7) 12_665 .
N2 Na1 N4 178.22(8) . .
N2 Na1 N4 89.82(8) 6_566 .
N2 Na1 N4 89.81(8) . 12_665
N2 Na1 N4 178.22(8) 6_566 6_566
N2 Na1 N4 178.22(8) 12_665 12_665
N2 Na1 N4 87.76(7) . 6_566
N2 Na1 N4 87.76(7) 6_566 12_665
N2 Na1 N4 89.81(8) 12_665 6_566
N2 Na1 N2 91.95(10) 12_665 .
N2 Na1 N2 91.95(10) 12_665 6_566
N2 Na1 N2 91.95(10) 6_566 .
N6 N5 Na2 128.46(16) . 6_566
N4 N5 N6 107.2(2) . .
N4 N5 Na2 123.99(16) . 6_566
N2 N1 Na2 126.16(15) 26_556 33_666
N2 N1 Na2 126.17(15) . 33_666
N2 N1 N2 107.1(3) 26_556 .
Na1 Na2 Na1 107.21(4) . 28_655
N5 Na2 Na1 54.86(5) 34_565 28_655
N5 Na2 Na1 123.22(8) 34_565 .
N5 Na2 Na1 54.86(5) 12_665 .
N5 Na2 Na1 123.22(8) 12_665 28_655
N5 Na2 N5 88.51(13) 12_665 34_565
N5 Na2 N1 87.32(9) 12_665 29_666
N5 Na2 N1 87.32(9) 34_565 29_666
N5 Na2 O2 76.06(15) 34_565 .
N5 Na2 O2 76.06(15) 12_665 .
N5 Na2 O1 109.96(13) 12_665 .
N5 Na2 O1 109.96(13) 34_565 .
N1 Na2 Na1 53.627(18) 29_666 .
N1 Na2 Na1 53.627(18) 29_666 28_655
N1 Na2 O2 156.6(2) 29_666 .
N1 Na2 O1 155.29(19) 29_666 .
N3 Na2 Na1 123.60(8) . 28_655
N3 Na2 Na1 54.91(5) . .
N3 Na2 Na1 123.60(8) 28_655 .
N3 Na2 Na1 54.91(5) 28_655 28_655
N3 Na2 N5 91.20(8) . 12_665
N3 Na2 N5 177.61(10) 28_655 12_665
N3 Na2 N5 91.20(8) 28_655 34_565
N3 Na2 N5 177.61(10) . 34_565
N3 Na2 N1 90.30(9) . 29_666
N3 Na2 N1 90.30(9) 28_655 29_666
N3 Na2 N3 88.99(11) 28_655 .
N3 Na2 O2 106.17(15) . .
N3 Na2 O2 106.17(15) 28_655 .
N3 Na2 O1 72.36(13) . .
N3 Na2 O1 72.36(13) 28_655 .
O2 Na2 Na1 123.51(6) . 28_655
O2 Na2 Na1 123.51(6) . .
O2 Na2 O1 48.1(3) . .
O1 Na2 Na1 122.05(6) . .
O1 Na2 Na1 122.05(6) . 28_655
N5 N4 Na1 126.86(16) . .
N4 N4 Na1 123.32(8) 18_554 .
N4 N4 N5 108.59(13) 18_554 .
N1 N2 Na1 123.49(18) . .
N3 N2 Na1 127.77(16) . .
N3 N2 N1 108.7(2) . .
N2 N3 Na2 123.35(16) . .
N2 N3 N3 107.75(13) . 26_556
N3 N3 Na2 128.20(6) 26_556 .
Na2 O2 Na3 103.6(2) . 9_565
Na2 O1 Na2 110.0(3) 26_556 .
N6 Na3 N6 180.00(14) 4_565 .
N6 Na3 N6 90.0 4_565 27_565
N6 Na3 N6 90.0 26 .
N6 Na3 N6 90.0 4_565 26
N6 Na3 N6 180.00(14) 27_565 26
N6 Na3 N6 90.0 27_565 .
N6 Na3 O2 75.66(8) 4_565 46_656
N6 Na3 O2 75.66(8) 27_565 6_566
N6 Na3 O2 75.66(8) 27_565 46_656
N6 Na3 O2 75.66(8) 4_565 5_554
N6 Na3 O2 75.66(8) . 6_566
N6 Na3 O2 104.34(8) 27_565 45_675
N6 Na3 O2 104.34(8) . 5_554
N6 Na3 O2 75.66(8) 26 45_675
N6 Na3 O2 104.34(8) 26 46_656
N6 Na3 O2 104.34(8) 26 6_566
N6 Na3 O2 104.34(8) 4_565 45_675
N6 Na3 O2 104.34(8) 27_565 5_554
N6 Na3 O2 104.34(8) 4_565 6_566
N6 Na3 O2 75.66(8) . 45_675
N6 Na3 O2 104.34(8) . 46_656
N6 Na3 O2 75.66(8) 26 5_554
O2 Na3 O2 151.33(17) 5_554 45_675
O2 Na3 O2 41.0(2) 6_566 5_554
O2 Na3 O2 151.33(17) 6_566 45_675
O2 Na3 O2 151.33(17) 46_656 6_566
O2 Na3 O2 41.0(2) 46_656 45_675
O2 Na3 O2 151.33(17) 46_656 5_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N6 N5 1.329(3) .
N6 N5 1.329(3) 18_554
N6 Na3 2.402(3) .
Na1 Na1 4.116(4) 13_455
Na1 Na2 4.188(2) .
Na1 Na2 4.188(2) 6_566
Na1 Na2 4.188(2) 33_666
Na1 N4 2.470(3) 6_566
Na1 N4 2.470(3) .
Na1 N4 2.470(3) 12_665
Na1 N2 2.455(3) 6_566
Na1 N2 2.455(3) .
Na1 N2 2.455(3) 12_665
N5 Na2 2.475(3) 6_566
N5 N4 1.317(3) .
N1 Na2 2.530(4) 33_666
N1 N2 1.325(3) .
N1 N2 1.325(3) 26_556
Na2 Na1 4.188(2) 28_655
Na2 N5 2.475(3) 12_665
Na2 N5 2.475(3) 34_565
Na2 N1 2.530(4) 29_666
Na2 N3 2.465(3) .
Na2 N3 2.465(3) 28_655
Na2 O2 2.578(7) .
Na2 O1 2.671(6) .
N4 N4 1.315(4) 18_554
N2 N3 1.321(3) .
N3 N3 1.327(4) 26_556
O2 Na3 2.863(9) 9_565
O1 Na2 2.671(6) 26_556
Na3 N6 2.402(3) 4_565
Na3 N6 2.402(3) 27_565
Na3 N6 2.402(3) 26
Na3 O2 2.863(9) 45_675
Na3 O2 2.863(9) 46_656
Na3 O2 2.863(9) 5_554
Na3 O2 2.863(9) 6_566
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.250 270 79 ' '
2 0.000 0.500 0.750 270 79 ' '
3 0.250 0.000 0.500 270 79 ' '
4 0.500 0.250 0.000 270 79 ' '
5 0.500 0.750 0.000 270 79 ' '
6 0.750 0.000 0.500 270 79 ' '
