Stabilization of pentazolate anions in the high-pressure compounds Na<sub>2</sub>N<sub>5</sub> and NaN<sub>5</sub> and in the sodium pentazolate framework NaN<sub>5</sub>·N<sub>2</sub>.
Bykov, Maxim; Bykova, Elena; Chariton, Stella; Prakapenka, Vitali B.; Batyrev, Iskander G.; Mahmood, Mohammad F.; Goncharov, Alexander F.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7229–7237; doi:10.1039/d1dt00722j

data_7707105
_publ_section_title
;
 Stabilization of pentazolate anions in the high-pressure compounds
 Na<sub>2</sub>N<sub>5</sub> and NaN<sub>5</sub> and in the sodium
 pentazolate framework NaN<sub>5</sub>&#x00B7;N<sub>2</sub>.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7229
_journal_page_last               7237
_journal_paper_doi               10.1039/d1dt00722j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '(N5 Na), (N2)'
_chemical_formula_sum            'N7 Na'
_chemical_formula_weight         121.06
_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'
_audit_creation_date             2020-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-26 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.70(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.321(3)
_cell_length_b                   8.672(3)
_cell_length_c                   11.0409(17)
_cell_measurement_reflns_used    427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.8550
_cell_measurement_theta_min      1.9630
_cell_volume                     987.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_pressure         52900000
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Pilatus 1M CdTe'
_diffrn_detector_area_resol_mean 5.8
_diffrn_detector_type            'pixel detector'
_diffrn_measured_fraction_theta_full 0.444
_diffrn_measured_fraction_theta_max 0.249
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -32.00  30.00   0.50    1.00    --    0.00   0.00   0.00  124
;
_diffrn_measurement_device       'GSECARS @ APS'
_diffrn_measurement_device_type  'Pilatus 1M CdTe'
_diffrn_measurement_method       /w
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0190294000
_diffrn_orient_matrix_UB_12      -0.0259640000
_diffrn_orient_matrix_UB_13      0.0006928000
_diffrn_orient_matrix_UB_21      -0.0136462000
_diffrn_orient_matrix_UB_22      0.0157337000
_diffrn_orient_matrix_UB_23      0.0193958000
_diffrn_orient_matrix_UB_31      -0.0165478000
_diffrn_orient_matrix_UB_32      0.0157504000
_diffrn_orient_matrix_UB_33      -0.0181606000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.29521
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.444
_diffrn_reflns_Laue_measured_fraction_max 0.249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2419
_diffrn_reflns_point_group_measured_fraction_full 0.444
_diffrn_reflns_point_group_measured_fraction_max 0.249
_diffrn_reflns_theta_full        10.202
_diffrn_reflns_theta_max         15.306
_diffrn_reflns_theta_min         1.817
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, Argonne National Laboratory'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.256
_exptl_crystal_description       irregular
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1474
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0721
_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^)+(0.1252P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                811
_reflns_number_total             1474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00722j2.cif
_cod_data_source_block           nan7_53GPa
_cod_depositor_comments
'Adding full bibliography for 7707104--7707106.cif.'
_cod_database_code               7707105
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Na n7'
_shelx_estimated_absorpt_t_max   1.000
_shelx_estimated_absorpt_t_min   1.000
_reflns_odcompleteness_completeness 24.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     15.31
_olex2_refinement_description
;
1. Restrained planarity
 N33B, N32B, N34B, N35B, N31B
 with sigma of 0.1
 N33A, N34A, N35A, N32A, N31A
 with sigma of 0.1
 N14A, N15A, N11A, N13A, N12A
 with sigma of 0.1
 N11B, N14B, N15B, N13B, N12B
 with sigma of 0.1
2. Uiso/Uaniso restraints and constraints
Uanis(N32B) = Uanis(N31B) = Uanis(N35B) = Uanis(N34B) = Uanis(N33B)
Uanis(N34A) = Uanis(N31A) = Uanis(N35A) = Uanis(N32A) = Uanis(N33A)
Uanis(N14B) = Uanis(N13B) = Uanis(N12B) = Uanis(N11B) = Uanis(N15B)
Uanis(N13A) = Uanis(N12A) = Uanis(N11A) = Uanis(N15A) = Uanis(N14A)
Uanis(N11) = Uanis(N12)
Uanis(N22) = Uanis(N21)
Uanis(N31) = Uanis(N32)
Uanis(N62) = Uanis(N61)
;
_shelx_res_checksum              77714
_olex2_submission_special_instructions 'No special instructions were received'