#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:06:32 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063046.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_7063046
loop_
_publ_author_name
'Duneş, Gabriel'
'Silvestru, Cristian'
_publ_section_title
;
 NCN-pincer organopnictogen(iii) bis(aryloxides)
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5523
_journal_page_last               5529
_journal_paper_doi               10.1039/D3NJ05840A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C28 H37 Bi N2 O6'
_chemical_formula_weight         706.57
_chemical_name_common            dg243
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-06-02 deposited with the CCDC.	2024-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.719(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6780(9)
_cell_length_b                   22.2864(13)
_cell_length_c                   9.5439(6)
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      43.1936
_cell_measurement_theta_min      3.1587
_cell_volume                     2763.7(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker APEX3 2019.11-0'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'Bruker APEX3 2019.11-0'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            135024
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         43.21
_diffrn_reflns_theta_min         1.83
_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.423
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         10348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0131
_refine_ls_R_factor_gt           0.0121
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0155P)²+1.0482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0323
_refine_ls_wR_factor_ref         0.0325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9962
_reflns_number_total             10348
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj05840a3.cif
_cod_data_source_block           117richy
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063045--7063046.cif.
;
_cod_database_code               7063046
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi1 0.5 0.64037(2) 0.25 0.01145(10) Uani d T P S 1 . .
O O1 0.63641(5) 0.65196(3) 0.19172(9) 0.02008(11) Uani d . . . 1 . .
N N1 0.60387(5) 0.67535(3) 0.53597(7) 0.01484(9) Uani d . . . 1 . .
C C1 0.5 0.73970(4) 0.25 0.01225(12) Uani d T P S 1 . .
C C2 0.53174(5) 0.77034(3) 0.39218(8) 0.01406(9) Uani d . . . 1 . .
O O2 0.76668(4) 0.67500(3) 0.07576(7) 0.01627(8) Uani d . . . 1 . .
C C3 0.53332(6) 0.83309(3) 0.39266(10) 0.01821(11) Uani d . . . 1 . .
H H3 0.556881 0.854532 0.489338 0.022 Uiso calc U . R 1 . .
O O3 0.65911(7) 0.55437(4) 0.37407(12) 0.03341(19) Uani d . . . 1 . .
C C4 0.5 0.86391(5) 0.25 0.01985(18) Uani d T P S 1 . .
H H4 0.5 0.906539 0.249998 0.024 Uiso calc U P R 1 . .
C C5 0.55855(6) 0.73414(4) 0.54047(9) 0.01749(11) Uani d . . . 1 . .
H H5A 0.608103 0.757004 0.633867 0.021 Uiso calc U . R 1 . .
H H5B 0.49559 0.727697 0.55188 0.021 Uiso calc U . R 1 . .
C C7 0.59579(8) 0.63369(4) 0.64946(11) 0.02197(14) Uani d . . . 1 . .
H H7A 0.523083 0.626814 0.619511 0.033 Uiso calc U . R 1 . .
H H7B 0.630413 0.651064 0.755939 0.033 Uiso calc U . R 1 . .
H H7C 0.628511 0.595472 0.648475 0.033 Uiso calc U . R 1 . .
C C6 0.71189(6) 0.68190(4) 0.56781(10) 0.02091(13) Uani d . . . 1 . .
H H6A 0.742573 0.642096 0.577124 0.031 Uiso calc U . R 1 . .
H H6B 0.750565 0.704071 0.666834 0.031 Uiso calc U . R 1 . .
H H6C 0.714248 0.703885 0.48063 0.031 Uiso calc U . R 1 . .
C C8 0.71479(5) 0.61514(3) 0.22870(9) 0.01424(10) Uani d . . . 1 . .
C C9 0.78687(5) 0.62544(3) 0.17121(8) 0.01271(9) Uani d . . . 1 . .
C C10 0.87048(5) 0.58755(3) 0.20905(9) 0.01590(10) Uani d . . . 1 . .
H H10 0.916298 0.594965 0.16621 0.019 Uiso calc U . R 1 . .
C C11 0.88725(6) 0.53872(4) 0.30970(10) 0.01907(12) Uani d . . . 1 . .
H H11 0.945415 0.513575 0.337488 0.023 Uiso calc U . R 1 . .
C C12 0.81878(6) 0.52685(4) 0.36935(10) 0.01979(12) Uani d . . . 1 . .
H H12 0.830107 0.493889 0.438665 0.024 Uiso calc U . R 1 . .
C C13 0.73325(6) 0.56396(4) 0.32608(10) 0.01795(12) Uani d . . . 1 . .
C C14 0.84047(6) 0.68876(4) 0.02294(10) 0.02046(13) Uani d . . . 1 . .
H H14A 0.84086 0.656811 -0.047341 0.031 Uiso calc U . R 1 . .
H H14B 0.908889 0.691992 0.114415 0.031 Uiso calc U . R 1 . .
H H14C 0.822412 0.726935 -0.034612 0.031 Uiso calc U . R 1 . .
C C15 0.65650(8) 0.49918(4) 0.44293(12) 0.02350(14) Uani d . . . 1 . .
H H15A 0.595182 0.497458 0.458702 0.035 Uiso calc U . R 1 . .
H H15B 0.718276 0.495132 0.545268 0.035 Uiso calc U . R 1 . .
H H15C 0.654237 0.466416 0.37289 0.035 Uiso calc U . R 1 . .
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'
Bi Bi -4.1077 10.2566 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Bi1 O1 . . 83.627(16) ?
C1 Bi1 O1 . 2_655 83.629(16) ?
O1 Bi1 O1 . 2_655 167.26(3) ?
C1 Bi1 N1 . . 72.211(15) ?
O1 Bi1 N1 . . 93.97(2) ?
O1 Bi1 N1 2_655 . 82.12(2) ?
C1 Bi1 N1 . 2_655 72.210(15) ?
O1 Bi1 N1 . 2_655 82.12(2) ?
O1 Bi1 N1 2_655 2_655 93.97(2) ?
N1 Bi1 N1 . 2_655 144.42(3) ?
C8 O1 Bi1 . . 127.32(5) ?
C7 N1 C6 . . 110.92(7) ?
C7 N1 C5 . . 110.24(6) ?
C6 N1 C5 . . 111.15(7) ?
C7 N1 Bi1 . . 112.44(5) ?
C6 N1 Bi1 . . 107.50(5) ?
C5 N1 Bi1 . . 104.40(4) ?
C2 C1 C2 2_655 . 121.23(9) ?
C2 C1 Bi1 2_655 . 119.39(4) ?
C2 C1 Bi1 . . 119.39(4) ?
C1 C2 C3 . . 119.43(7) ?
C1 C2 C5 . . 118.28(7) ?
C3 C2 C5 . . 122.22(7) ?
C9 O2 C14 . . 116.28(6) ?
C4 C3 C2 . . 119.44(7) ?
C13 O3 C15 . . 119.26(7) ?
C3 C4 C3 . 2_655 120.98(10) ?
N1 C5 C2 . . 111.71(6) ?
O1 C8 C13 . . 123.58(6) ?
O1 C8 C9 . . 120.65(6) ?
C13 C8 C9 . . 115.77(6) ?
O2 C9 C10 . . 123.51(6) ?
O2 C9 C8 . . 114.64(6) ?
C10 C9 C8 . . 121.85(7) ?
C9 C10 C11 . . 120.24(7) ?
C12 C11 C10 . . 120.00(7) ?
C11 C12 C13 . . 119.19(7) ?
O3 C13 C12 . . 123.35(7) ?
O3 C13 C8 . . 113.77(6) ?
C12 C13 C8 . . 122.87(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 C1 . 2.2137(9) ?
Bi1 O1 . 2.3283(6) ?
Bi1 O1 2_655 2.3284(6) ?
Bi1 N1 . 2.5514(7) ?
Bi1 N1 2_655 2.5514(7) ?
O1 C8 . 1.3206(9) ?
N1 C7 . 1.4727(10) ?
N1 C6 . 1.4763(10) ?
N1 C5 . 1.4791(10) ?
C1 C2 2_655 1.3916(8) ?
C1 C2 . 1.3916(8) ?
C2 C3 . 1.3986(10) ?
C2 C5 . 1.5135(11) ?
O2 C9 . 1.3736(9) ?
O2 C14 . 1.4245(9) ?
C3 C4 . 1.3948(10) ?
O3 C13 . 1.3796(10) ?
O3 C15 . 1.4034(11) ?
C8 C13 . 1.4156(10) ?
C8 C9 . 1.4187(9) ?
C9 C10 . 1.3917(10) ?
C10 C11 . 1.3958(11) ?
C11 C12 . 1.3915(12) ?
C12 C13 . 1.3959(10) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 C2 C3 2_655 . . . -1.00(5) ?
Bi1 C1 C2 C3 . . . . 179.00(5) ?
C2 C1 C2 C5 2_655 . . . 176.06(7) ?
Bi1 C1 C2 C5 . . . . -3.94(7) ?
C1 C2 C3 C4 . . . . 2.00(10) ?
C5 C2 C3 C4 . . . . -174.95(6) ?
C2 C3 C4 C3 . . . 2_655 -1.00(5) ?
C7 N1 C5 C2 . . . . -160.37(7) ?
C6 N1 C5 C2 . . . . 76.22(8) ?
Bi1 N1 C5 C2 . . . . -39.39(7) ?
C1 C2 C5 N1 . . . . 32.88(9) ?
C3 C2 C5 N1 . . . . -150.14(7) ?
Bi1 O1 C8 C13 . . . . -6.46(12) ?
Bi1 O1 C8 C9 . . . . 173.71(5) ?
C14 O2 C9 C10 . . . . -3.83(11) ?
C14 O2 C9 C8 . . . . 176.59(7) ?
O1 C8 C9 O2 . . . . -0.79(11) ?
C13 C8 C9 O2 . . . . 179.37(7) ?
O1 C8 C9 C10 . . . . 179.63(7) ?
C13 C8 C9 C10 . . . . -0.21(11) ?
O2 C9 C10 C11 . . . . 178.61(7) ?
C8 C9 C10 C11 . . . . -1.84(11) ?
C9 C10 C11 C12 . . . . 1.66(12) ?
C10 C11 C12 C13 . . . . 0.57(13) ?
C15 O3 C13 C12 . . . . -13.07(16) ?
C15 O3 C13 C8 . . . . 167.02(9) ?
C11 C12 C13 O3 . . . . 177.35(9) ?
C11 C12 C13 C8 . . . . -2.75(14) ?
O1 C8 C13 O3 . . . . 2.60(13) ?
C9 C8 C13 O3 . . . . -177.56(8) ?
O1 C8 C13 C12 . . . . -177.31(9) ?
C9 C8 C13 C12 . . . . 2.53(12) ?
