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#$Date: 2019-11-15 12:38:43 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227883 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235140.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_7235140
loop_
_publ_author_name
'Kalluvettukuzhy K. Neena'
'Pakkirisamy Thilagar'
_publ_section_title
;
 Replacing the non-polarized C[double bond, length as m-dash]C bond with
 an isoelectronic polarized B-N unit for the design and development of
 smart materials
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11465
_journal_page_last               11473
_journal_paper_doi               10.1039/C6TC04470K
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C17 H21 B0.5 N1.5'
_chemical_formula_sum            'C17 H21 B0.5 N1.5'
_chemical_formula_weight         251.76
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.861(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.5005(12)
_cell_length_b                   12.5350(7)
_cell_length_c                   14.2586(8)
_cell_measurement_reflns_used    8712
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      3.12
_cell_volume                     3524.6(3)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31148
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1206 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.8261.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0977P)²+1.4496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                2324
_reflns_number_total             3225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-11465.cif
_cod_data_source_block           bnme2
_cod_original_formula_sum        'C17 H21 B0.50 N1.50'
_cod_database_code               7235140
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.42257(9) 0.83374(15) 0.58899(13) 0.0290(5) Uani 1 1 d . . .
H2 H 0.4408 0.8922 0.5649 0.035 Uiso 1 1 calc R . .
C3 C 0.42222(9) 1.12840(15) 0.64190(13) 0.0277(5) Uani 1 1 d . . .
C4 C 0.43083(9) 1.04805(14) 0.71363(13) 0.0248(5) Uani 1 1 d . . .
C5 C 0.36438(10) 1.19178(17) 0.61945(14) 0.0330(5) Uani 1 1 d . . .
H5 H 0.3595 1.2438 0.5715 0.040 Uiso 1 1 calc R . .
C7 C 0.44616(9) 0.80871(15) 0.68679(13) 0.0270(5) Uani 1 1 d . . .
C8 C 0.37887(9) 1.03496(15) 0.76060(13) 0.0277(5) Uani 1 1 d . . .
C9 C 0.34374(10) 0.68532(16) 0.55923(15) 0.0348(5) Uani 1 1 d . . .
C10 C 0.37244(10) 0.77419(16) 0.52574(15) 0.0333(5) Uani 1 1 d . . .
H10 H 0.3576 0.7934 0.4603 0.040 Uiso 1 1 calc R . .
C11 C 0.31363(9) 1.17997(17) 0.66625(14) 0.0343(5) Uani 1 1 d . . .
C12 C 0.32228(9) 1.10086(16) 0.73623(14) 0.0318(5) Uani 1 1 d . . .
H12 H 0.2888 1.0914 0.7683 0.038 Uiso 1 1 calc R . .
C13 C 0.36874(10) 0.66007(16) 0.65803(15) 0.0370(5) Uani 1 1 d . . .
H13 H 0.3514 0.6010 0.6825 0.044 Uiso 1 1 calc R . .
C15 C 0.41845(10) 0.72037(16) 0.72021(15) 0.0344(5) Uani 1 1 d . . .
H15 H 0.4336 0.7015 0.7856 0.041 Uiso 1 1 calc R . .
C16 C 0.47471(10) 1.14740(17) 0.58772(14) 0.0347(5) Uani 1 1 d . . .
H16A H 0.5132 1.1830 0.6298 0.052 Uiso 1 1 calc R . .
H16B H 0.4557 1.1911 0.5316 0.052 Uiso 1 1 calc R . .
H16C H 0.4887 1.0803 0.5672 0.052 Uiso 1 1 calc R . .
C17 C 0.38320(10) 0.95296(17) 0.83956(15) 0.0353(5) Uani 1 1 d . . .
H17A H 0.3627 0.8876 0.8108 0.053 Uiso 1 1 calc R . .
H17B H 0.3597 0.9788 0.8848 0.053 Uiso 1 1 calc R . .
H17C H 0.4299 0.9403 0.8733 0.053 Uiso 1 1 calc R . .
C18 C 0.25184(11) 1.2511(2) 0.64255(18) 0.0522(7) Uani 1 1 d . . .
H18A H 0.2624 1.3167 0.6782 0.078 Uiso 1 1 calc R . .
H18B H 0.2155 1.2158 0.6604 0.078 Uiso 1 1 calc R . .
H18C H 0.2384 1.2661 0.5739 0.078 Uiso 1 1 calc R . .
C19 C 0.27404(12) 0.6474(2) 0.39325(16) 0.0525(7) Uani 1 1 d . . .
H19A H 0.2642 0.7219 0.3820 0.079 Uiso 1 1 calc R . .
H19B H 0.2347 0.6062 0.3618 0.079 Uiso 1 1 calc R . .
H19C H 0.3109 0.6280 0.3672 0.079 Uiso 1 1 calc R . .
C20 C 0.27148(13) 0.5265(2) 0.52913(19) 0.0571(7) Uani 1 1 d . . .
H20A H 0.3092 0.4781 0.5454 0.086 Uiso 1 1 calc R . .
H20B H 0.2357 0.4964 0.4779 0.086 Uiso 1 1 calc R . .
H20C H 0.2555 0.5385 0.5855 0.086 Uiso 1 1 calc R . .
N1 N 0.5000 0.87030(17) 0.7500 0.0262(5) Uani 1 2 d S . .
N6 N 0.29268(10) 0.62629(15) 0.49695(13) 0.0470(5) Uani 1 1 d . . .
B14 B 0.5000 0.9837(2) 0.7500 0.0254(7) Uani 1 2 d S . .
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'
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
C7 C2 C10 121.83(18) . .
C4 C3 C16 121.29(17) . .
C5 C3 C4 120.29(18) . .
C5 C3 C16 118.42(17) . .
C3 C4 C8 117.69(17) . .
C3 C4 B14 121.46(16) . .
C8 C4 B14 120.45(15) . .
C11 C5 C3 122.16(19) . .
C2 C7 C15 117.70(17) . .
C2 C7 N1 120.39(16) . .
C15 C7 N1 121.85(16) . .
C4 C8 C17 122.28(17) . .
C12 C8 C4 119.89(17) . .
C12 C8 C17 117.81(17) . .
C13 C9 C10 116.78(18) . .
N6 C9 C10 121.26(19) . .
N6 C9 C13 121.96(19) . .
C2 C10 C9 120.77(19) . .
C5 C11 C18 121.48(19) . .
C12 C11 C5 117.25(17) . .
C12 C11 C18 121.27(19) . .
C11 C12 C8 122.71(18) . .
C15 C13 C9 121.80(19) . .
C13 C15 C7 121.12(19) . .
C7 N1 C7 115.3(2) . 2_656
B14 N1 C7 122.34(10) . 2_656
B14 N1 C7 122.34(10) . .
C9 N6 C19 119.95(19) . .
C9 N6 C20 120.01(19) . .
C20 N6 C19 117.76(19) . .
C4 B14 C4 119.0(2) . 2_656
N1 B14 C4 120.48(11) . 2_656
N1 B14 C4 120.47(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C7 1.381(3) .
C2 C10 1.386(3) .
C3 C4 1.412(3) .
C3 C5 1.390(3) .
C3 C16 1.505(3) .
C4 C8 1.414(3) .
C4 B14 1.590(2) .
C5 C11 1.389(3) .
C7 C15 1.387(3) .
C7 N1 1.443(2) .
C8 C12 1.389(3) .
C8 C17 1.509(3) .
C9 C10 1.403(3) .
C9 C13 1.397(3) .
C9 N6 1.387(3) .
C11 C12 1.383(3) .
C11 C18 1.510(3) .
C13 C15 1.379(3) .
C19 N6 1.447(3) .
C20 N6 1.440(3) .
N1 C7 1.443(2) 2_656
N1 B14 1.422(4) .
B14 C4 1.590(2) 2_656
