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_7707106
_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 Na2'
_chemical_formula_sum            'N5 Na2'
_chemical_formula_weight         116.03
_chemical_name_systematic        'sodium pentazolate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           6
_space_group_name_Hall           'P -2y'
_space_group_name_H-M_alt        'P 1 m 1'
_audit_creation_date             2021-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-05 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.6(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.781(10)
_cell_length_b                   2.5873(7)
_cell_length_c                   4.934(12)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.2010
_cell_measurement_theta_min      3.8090
_cell_volume                     53.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         50000000
_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 0.336
_diffrn_measured_fraction_theta_max 0.260
_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    -23.50  30.00   0.50    1.00    --    0.00   0.00   0.00  107
;
_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      -0.0353453000
_diffrn_orient_matrix_UB_12      -0.0086722000
_diffrn_orient_matrix_UB_13      0.0356521000
_diffrn_orient_matrix_UB_21      -0.0328957000
_diffrn_orient_matrix_UB_22      -0.0927914000
_diffrn_orient_matrix_UB_23      -0.0354791000
_diffrn_orient_matrix_UB_31      0.0519028000
_diffrn_orient_matrix_UB_32      -0.0645933000
_diffrn_orient_matrix_UB_33      0.0468223000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.29521
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.336
_diffrn_reflns_Laue_measured_fraction_max 0.260
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            135
_diffrn_reflns_point_group_measured_fraction_full 0.260
_diffrn_reflns_point_group_measured_fraction_max 0.175
_diffrn_reflns_theta_full        10.202
_diffrn_reflns_theta_max         14.591
_diffrn_reflns_theta_min         3.462
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, Argonne National Laboratory'
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            metallic
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_density_diffrn    3.629
_exptl_crystal_description       irregular
_exptl_crystal_F_000             57
_exptl_crystal_size_max          0.003
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details
;
 Flack x determined using 20 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.9(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         115
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0566
_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^)+(0.1080P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.337
_reflns_Friedel_fraction_full    0.181
_reflns_Friedel_fraction_max     0.089
_reflns_number_gt                93
_reflns_number_total             115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00722j2.cif
_cod_data_source_block           Na2N5_50GPa
_cod_depositor_comments
'Adding full bibliography for 7707104--7707106.cif.'
_cod_database_code               7707106
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Na N3'
_shelx_estimated_absorpt_t_max   1.000
_shelx_estimated_absorpt_t_min   1.000
_reflns_odcompleteness_completeness 36.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     10.63
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Na2) = Uanis(Na1)
Uanis(N1) = Uanis(N2) = Uanis(N5) = Uanis(N4) = Uanis(N3)
;
_shelx_res_checksum              44046
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.075
_oxdiff_exptl_absorpt_empirical_full_min 0.684