#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/01/7060198.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_7060198
loop_
_publ_author_name
'Schopper, Nils'
'Sprenger, Jan A. P.'
'Zapf, Ludwig'
'Reiss, Guido J.'
'Ignat’ev, Nikolai V.'
'Finze, Maik'
_publ_section_title
;
 Alkoxycyanoborates: metal salts and low-viscosity ionic liquids
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14973
_journal_page_last               14987
_journal_paper_doi               10.1039/D0NJ04950F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C5 H5 B N3 Na O'
_chemical_formula_sum            'C5 H5 B N3 Na O'
_chemical_formula_weight         156.92
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-07 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                82.094(2)
_cell_angle_beta                 71.472(2)
_cell_angle_gamma                63.968(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3884(2)
_cell_length_b                   7.7824(2)
_cell_length_c                   8.09230(10)
_cell_measurement_reflns_used    6085
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.2560
_cell_measurement_theta_min      5.7820
_cell_volume                     396.426(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8262
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         77.333
_diffrn_reflns_theta_min         5.766
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             160
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0289
_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)+(0.0380P)²+0.1253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1584
_reflns_number_total             1658
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04950f2.cif
_cod_data_source_block           LuZa071_a
_cod_depositor_comments
'Adding full bibliography for 7060196--7060200.cif.'
_cod_original_cell_volume        396.426(17)
_cod_database_code               7060198
_shelx_shelxl_version_number     2018/3
_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_min   0.671
_shelx_estimated_absorpt_t_max   0.846
_oxdiff_exptl_absorpt_empirical_full_min 0.685
_oxdiff_exptl_absorpt_empirical_full_max 1.580
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.99774(6) 0.78461(6) 0.63076(5) 0.01494(13) Uani 1 1 d . . . . .
B1 B 0.65273(18) 0.61725(16) 0.25306(14) 0.0142(2) Uani 1 1 d . . . . .
O1 O 0.69904(11) 0.41810(10) 0.27555(9) 0.01456(18) Uani 1 1 d . . . . .
N1 N 0.80578(14) 0.71911(13) -0.08633(12) 0.0199(2) Uani 1 1 d . . . . .
C1 C 0.74345(16) 0.67659(15) 0.05386(13) 0.0155(2) Uani 1 1 d . . . . .
N2 N 0.22777(14) 0.86401(13) 0.35006(12) 0.0187(2) Uani 1 1 d . . . . .
C2 C 0.40213(16) 0.75884(14) 0.30934(13) 0.0147(2) Uani 1 1 d . . . . .
C3 C 0.75515(16) 0.67220(14) 0.37396(13) 0.0162(2) Uani 1 1 d . . . . .
N3 N 0.82880(15) 0.70875(13) 0.46141(12) 0.0219(2) Uani 1 1 d . . . . .
C4 C 0.62591(19) 0.34214(16) 0.17142(15) 0.0209(2) Uani 1 1 d . . . . .
H4A H 0.680913 0.368275 0.046732 0.025 Uiso 1 1 calc R U . . .
H4AB H 0.470279 0.404789 0.203842 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6995(2) 0.12979(16) 0.20001(16) 0.0253(3) Uani 1 1 d . . . . .
H5A H 0.648037 0.078531 0.129736 0.038 Uiso 1 1 calc R U . . .
H5B H 0.644794 0.104568 0.323561 0.038 Uiso 1 1 calc R U . . .
H5C H 0.853678 0.068037 0.165349 0.038 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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
_geom_angle_publ_flag
O1 Na1 N3 129.66(3) 2_766 . ?
O1 Na1 N1 84.19(3) 2_766 1_556 ?
N3 Na1 N1 97.99(4) . 1_556 ?
O1 Na1 N2 133.67(3) 2_766 2_676 ?
N3 Na1 N2 96.51(3) . 2_676 ?
N1 Na1 N2 94.18(3) 1_556 2_676 ?
O1 Na1 N2 91.02(3) 2_766 1_655 ?
N3 Na1 N2 89.28(3) . 1_655 ?
N1 Na1 N2 172.72(4) 1_556 1_655 ?
N2 Na1 N2 85.15(3) 2_676 1_655 ?
O1 Na1 Na1 118.41(2) 2_766 2_776 ?
N3 Na1 Na1 93.87(3) . 2_776 ?
N1 Na1 Na1 136.87(3) 1_556 2_776 ?
N2 Na1 Na1 43.16(2) 2_676 2_776 ?
N2 Na1 Na1 41.99(2) 1_655 2_776 ?
O1 B1 C3 108.35(8) . . ?
O1 B1 C1 114.04(8) . . ?
C3 B1 C1 107.96(8) . . ?
O1 B1 C2 114.29(8) . . ?
C3 B1 C2 106.79(8) . . ?
C1 B1 C2 105.03(8) . . ?
B1 O1 C4 115.96(8) . . ?
B1 O1 Na1 117.83(6) . 2_766 ?
C4 O1 Na1 120.30(6) . 2_766 ?
C1 N1 Na1 169.44(8) . 1_554 ?
N1 C1 B1 179.50(11) . . ?
C2 N2 Na1 140.00(8) . 2_676 ?
C2 N2 Na1 116.16(7) . 1_455 ?
Na1 N2 Na1 94.85(3) 2_676 1_455 ?
N2 C2 B1 177.31(11) . . ?
N3 C3 B1 178.96(10) . . ?
C3 N3 Na1 176.96(9) . . ?
O1 C4 C5 109.65(9) . . ?
O1 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
O1 C4 H4AB 109.7 . . ?
C5 C4 H4AB 109.7 . . ?
H4A C4 H4AB 108.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O1 2.3939(8) 2_766 ?
Na1 N3 2.3961(10) . ?
Na1 N1 2.4005(10) 1_556 ?
Na1 N2 2.4962(10) 2_676 ?
Na1 N2 2.5520(10) 1_655 ?
Na1 Na1 3.7177(8) 2_776 ?
B1 O1 1.4314(13) . ?
B1 C3 1.6069(15) . ?
B1 C1 1.6252(15) . ?
B1 C2 1.6313(15) . ?
O1 C4 1.4346(12) . ?
N1 C1 1.1433(14) . ?
N2 C2 1.1476(14) . ?
C3 N3 1.1462(14) . ?
C4 C5 1.5054(15) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350022
