#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:52:09 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269631 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128924.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_7128924
loop_
_publ_author_name
'Singh, Akansha'
'Kumar, Ravindra'
_publ_section_title
;
 Sustainable Passerini-tetrazole three component reaction (PT-3CR):
 selective synthesis of oxaborol-tetrazoles.
;
_journal_issue                   76
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9708
_journal_page_last               9711
_journal_paper_doi               10.1039/d1cc03256a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C12 H15 B N4 O2'
_chemical_formula_sum            'C12 H15 B N4 O2'
_chemical_formula_weight         258.09
_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-2014/7
_audit_update_record
;
2021-05-04 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                100.833(5)
_cell_angle_beta                 110.172(5)
_cell_angle_gamma                90.315(5)
_cell_formula_units_Z            2
_cell_length_a                   8.123(5)
_cell_length_b                   8.210(5)
_cell_length_c                   10.595(5)
_cell_measurement_reflns_used    17846
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.5
_cell_volume                     649.5(6)
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_molecular_graphics    'Ortep, Platon, mercury'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.233
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17846
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.905
_diffrn_reflns_theta_min         3.545
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      1.32
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0398
_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)+(0.0529P)²+0.1311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2790
_reflns_number_total             3055
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03256a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__computing_data_collection' was replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

 Adding full bibliography for 7128924.cif.
;
_cod_database_code               7128924
_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_min   0.971
_shelx_estimated_absorpt_t_max   0.974
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
O10 O 0.24731(11) 0.15726(9) 0.06288(8) 0.0401(2) Uani 1 1 d . . . . .
O11 O 0.29468(12) 0.14100(10) -0.14597(9) 0.0451(2) Uani 1 1 d . . . . .
H11 H 0.3067 0.0720 -0.2084 0.068 Uiso 1 1 calc R U . . .
N4 N 0.37070(11) 0.20303(11) 0.40410(9) 0.0321(2) Uani 1 1 d . . . . .
N1 N 0.53803(13) 0.05872(12) 0.31387(10) 0.0406(2) Uani 1 1 d . . . . .
N3 N 0.53366(12) 0.21919(12) 0.50026(10) 0.0401(2) Uani 1 1 d . . . . .
C6 C 0.27652(14) -0.12216(13) -0.03694(11) 0.0348(2) Uani 1 1 d . . . . .
C4 C 0.2859(2) -0.41862(15) -0.06906(14) 0.0516(3) Uani 1 1 d . . . . .
H4 H 0.3013 -0.5191 -0.1196 0.062 Uiso 1 1 calc R U . . .
N2 N 0.63264(13) 0.13284(13) 0.44494(11) 0.0437(2) Uani 1 1 d . . . . .
C9 C 0.22445(15) 0.29327(14) 0.43591(12) 0.0383(3) Uani 1 1 d . . . . .
C1 C 0.24374(15) -0.12364(13) 0.08347(11) 0.0377(2) Uani 1 1 d . . . . .
C5 C 0.29840(17) -0.27294(14) -0.11371(12) 0.0424(3) Uani 1 1 d . . . . .
H5 H 0.3212 -0.2753 -0.1942 0.051 Uiso 1 1 calc R U . . .
C7 C 0.22997(15) 0.05191(14) 0.15235(11) 0.0372(2) Uani 1 1 d . . . . .
H7 H 0.1154 0.0617 0.1636 0.045 Uiso 1 1 calc R U . . .
C8 C 0.37615(14) 0.10356(13) 0.28976(11) 0.0331(2) Uani 1 1 d . . . . .
C11 C 0.08081(18) 0.16519(18) 0.42534(16) 0.0527(3) Uani 1 1 d . . . . .
H11A H -0.0133 0.2214 0.4455 0.079 Uiso 1 1 calc R U . . .
H11B H 0.0366 0.0989 0.3340 0.079 Uiso 1 1 calc R U . . .
H11C H 0.1288 0.0947 0.4899 0.079 Uiso 1 1 calc R U . . .
C10 C 0.15904(18) 0.40888(16) 0.33500(14) 0.0488(3) Uani 1 1 d . . . . .
H10A H 0.0654 0.4683 0.3529 0.073 Uiso 1 1 calc R U . . .
H10B H 0.2539 0.4866 0.3456 0.073 Uiso 1 1 calc R U . . .
H10C H 0.1167 0.3446 0.2429 0.073 Uiso 1 1 calc R U . . .
C2 C 0.2298(2) -0.26883(16) 0.12876(14) 0.0532(3) Uani 1 1 d . . . . .
H2 H 0.2070 -0.2672 0.2092 0.064 Uiso 1 1 calc R U . . .
C3 C 0.2508(2) -0.41665(16) 0.05011(15) 0.0586(4) Uani 1 1 d . . . . .
H3 H 0.2412 -0.5162 0.0778 0.070 Uiso 1 1 calc R U . . .
C018 B 0.27751(16) 0.06389(15) -0.04969(12) 0.0350(3) Uani 1 1 d . . . . .
C12 C 0.3009(2) 0.3945(2) 0.58244(14) 0.0595(4) Uani 1 1 d . . . . .
H12A H 0.2102 0.4535 0.6055 0.089 Uiso 1 1 calc R U . . .
H12B H 0.3472 0.3211 0.6448 0.089 Uiso 1 1 calc R U . . .
H12C H 0.3935 0.4725 0.5892 0.089 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 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
B B 0.0013 0.0007 '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
C018 O10 C7 110.43(9) . . ?
C8 N4 N3 107.79(9) . . ?
C8 N4 C9 132.01(9) . . ?
N3 N4 C9 120.18(9) . . ?
C8 N1 N2 106.54(9) . . ?
N2 N3 N4 107.10(10) . . ?
C1 C6 C5 118.57(11) . . ?
C1 C6 C018 105.32(9) . . ?
C5 C6 C018 136.11(11) . . ?
C5 C4 C3 120.75(12) . . ?
N3 N2 N1 110.25(10) . . ?
N4 C9 C10 107.64(9) . . ?
N4 C9 C12 107.70(10) . . ?
C10 C9 C12 110.07(12) . . ?
N4 C9 C11 108.76(10) . . ?
C10 C9 C11 112.69(11) . . ?
C12 C9 C11 109.83(11) . . ?
C2 C1 C6 122.52(11) . . ?
C2 C1 C7 127.54(11) . . ?
C6 C1 C7 109.94(10) . . ?
C4 C5 C6 119.44(12) . . ?
O10 C7 C8 108.70(9) . . ?
O10 C7 C1 106.16(9) . . ?
C8 C7 C1 111.50(9) . . ?
N1 C8 N4 108.31(10) . . ?
N1 C8 C7 123.27(10) . . ?
N4 C8 C7 128.38(10) . . ?
C1 C2 C3 117.67(13) . . ?
C4 C3 C2 121.04(12) . . ?
O11 C018 O10 119.00(11) . . ?
O11 C018 C6 132.87(10) . . ?
O10 C018 C6 108.08(10) . . ?
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
O10 C018 1.3893(15) . ?
O10 C7 1.4371(15) . ?
O11 C018 1.3419(16) . ?
N4 C8 1.3423(14) . ?
N4 N3 1.3509(14) . ?
N4 C9 1.5053(15) . ?
N1 C8 1.3187(16) . ?
N1 N2 1.3529(15) . ?
N3 N2 1.2913(15) . ?
C6 C1 1.3923(17) . ?
C6 C5 1.3962(16) . ?
C6 C018 1.5587(18) . ?
C4 C5 1.3816(19) . ?
C4 C3 1.384(2) . ?
C9 C10 1.5237(18) . ?
C9 C12 1.5268(18) . ?
C9 C11 1.5270(18) . ?
C1 C2 1.3838(18) . ?
C1 C7 1.5116(17) . ?
C7 C8 1.5098(16) . ?
C2 C3 1.384(2) . ?
