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#$Date: 2023-08-03 04:22:23 +0300 (Thu, 03 Aug 2023) $
#$Revision: 285435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/71/7247151.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_7247151
loop_
_publ_author_name
'Easmin, Samina'
'Pedireddi, Venkateswara Rao'
_publ_section_title
;
 Supramolecular assemblies in the molecular complexes of
 4-cyanophenylboronic acid with different N-donor ligands
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              23267
_journal_page_last               23284
_journal_paper_doi               10.1039/D3RA03936F
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C26 H26 B2 N4 O6.78'
_chemical_formula_weight         524.65
_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
;
2023-05-02 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                77.285(2)
_cell_angle_beta                 86.962(4)
_cell_angle_gamma                87.577(5)
_cell_formula_units_Z            1
_cell_length_a                   3.8665(2)
_cell_length_b                   11.5022(5)
_cell_length_c                   15.8177(8)
_cell_measurement_reflns_used    2430
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.64
_cell_volume                     684.91(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14656
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.629
_diffrn_reflns_theta_min         1.999
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       needle
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0738
_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)+(0.1180P)²+0.0805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1510
_reflns_number_total             2779
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra03936f2.cif
_cod_data_source_block
4Cyanophenylboronicacid_12bis(4pyridyl)ethene_dihydrate
_cod_database_code               7247151
_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   0.967
_shelx_estimated_absorpt_t_max   0.982
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
O1 O 0.2321(7) 0.3832(2) 0.46954(13) 0.0763(8) Uani 1 1 d . . . . .
H1 H 0.327583 0.319216 0.466189 0.114 Uiso 1 1 calc R U . . .
B1 B 0.2447(9) 0.4584(3) 0.3902(2) 0.0540(9) Uani 1 1 d . . . . .
C1 C 0.4155(7) 0.4229(2) 0.30624(17) 0.0467(7) Uani 1 1 d . . . . .
N1 N 0.4715(7) 0.1185(2) 0.69687(17) 0.0698(8) Uani 1 1 d . . . . .
C2 C 0.5783(8) 0.3130(3) 0.30597(18) 0.0534(8) Uani 1 1 d . . . . .
H2 H 0.593566 0.257316 0.358179 0.064 Uiso 1 1 calc R U . . .
O2 O 0.0993(6) 0.5681(2) 0.38148(14) 0.0732(7) Uani 1 1 d . . . . .
H4 H 0.050308 0.581408 0.429602 0.130(18) Uiso 1 1 calc R . . . .
O4 O 1.000000 0.000000 0.500000 0.499(14) Uani 1 2 d S . P . .
N2 N 0.9629(8) 0.3125(3) 0.0131(2) 0.0822(9) Uani 1 1 d . . . . .
C4 C 0.6988(7) 0.3671(3) 0.15301(18) 0.0483(7) Uani 1 1 d . . . . .
C3 C 0.7178(7) 0.2834(3) 0.23137(18) 0.0540(8) Uani 1 1 d . . . . .
H3 H 0.823262 0.208802 0.233154 0.065 Uiso 1 1 calc R U . . .
O3 O 0.4708(16) 0.1533(3) 0.52229(19) 0.190(2) Uani 1 1 d . . . . .
C5 C 0.5428(7) 0.4769(3) 0.15100(18) 0.0546(8) Uani 1 1 d . . . . .
H5 H 0.531221 0.532806 0.098787 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4019(7) 0.5047(3) 0.22722(18) 0.0520(8) Uani 1 1 d . . . . .
H6 H 0.296618 0.579396 0.225280 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3294(8) 0.1756(3) 0.8303(2) 0.0619(9) Uani 1 1 d . . . . .
H9 H 0.234047 0.233318 0.858348 0.074 Uiso 1 1 calc R U . . .
C8 C 0.3400(9) 0.1964(3) 0.7415(2) 0.0721(10) Uani 1 1 d . . . . .
H8 H 0.250219 0.268842 0.710885 0.086 Uiso 1 1 calc R U . . .
C7 C 0.8461(8) 0.3366(3) 0.0751(2) 0.0584(8) Uani 1 1 d . . . . .
C10 C 0.4590(7) 0.0698(3) 0.87817(19) 0.0535(8) Uani 1 1 d . . . . .
C11 C 0.5982(8) -0.0121(3) 0.8313(2) 0.0631(9) Uani 1 1 d . . . . .
H11 H 0.689173 -0.085276 0.860195 0.076 Uiso 1 1 calc R U . . .
C12 C 0.6002(9) 0.0158(3) 0.7428(2) 0.0683(9) Uani 1 1 d . . . . .
H12 H 0.696352 -0.039807 0.712933 0.082 Uiso 1 1 calc R U . . .
C13 C 0.4452(8) 0.0489(3) 0.9732(2) 0.0581(8) Uani 1 1 d . . . . .
H13 H 0.350566 0.110058 0.997800 0.070 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'
B B 0.0013 0.0007 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 H1 109.5 . . ?
O2 B1 O1 118.9(3) . . ?
O2 B1 C1 117.6(3) . . ?
O1 B1 C1 123.5(3) . . ?
C2 C1 C6 117.2(3) . . ?
C2 C1 B1 123.7(3) . . ?
C6 C1 B1 119.1(3) . . ?
C8 N1 C12 116.7(3) . . ?
C3 C2 C1 122.5(3) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
B1 O2 H4 109.5 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 C7 120.8(3) . . ?
C3 C4 C7 119.1(3) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 121.3(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N1 C8 C9 123.4(3) . . ?
N1 C8 H8 118.3 . . ?
C9 C8 H8 118.3 . . ?
N2 C7 C4 179.9(4) . . ?
C9 C10 C11 116.3(3) . . ?
C9 C10 C13 119.6(3) . . ?
C11 C10 C13 124.1(3) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N1 C12 C11 123.5(3) . . ?
N1 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C13 C13 C10 125.9(4) 2_657 . ?
C13 C13 H13 117.0 2_657 . ?
C10 C13 H13 117.0 . . ?
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
O1 B1 1.359(4) . ?
O1 H1 0.8200 . ?
B1 O2 1.341(4) . ?
B1 C1 1.577(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.391(4) . ?
N1 C8 1.326(4) . ?
N1 C12 1.336(4) . ?
C2 C3 1.376(4) . ?
C2 H2 0.9300 . ?
O2 H4 0.8200 . ?
N2 C7 1.142(4) . ?
C4 C5 1.372(4) . ?
C4 C3 1.395(4) . ?
C4 C7 1.437(4) . ?
C3 H3 0.9300 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C9 C8 1.372(5) . ?
C9 C10 1.374(4) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C10 C11 1.396(4) . ?
C10 C13 1.467(4) . ?
C11 C12 1.364(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C13 1.320(6) 2_657 ?
C13 H13 0.9300 . ?
