#------------------------------------------------------------------------------
#$Date: 2019-10-29 12:12:38 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234829.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_7234829
loop_
_publ_author_name
'Madoka Yamaguchi'
'Shunichiro Ito'
'Amane Hirose'
'Kazuo Tanaka'
'Yoshiki Chujo'
_publ_section_title
;
 Modulation of sensitivity to mechanical stimulus in mechanofluorochromic
 properties by altering substituent positions in solid-state emissive
 diiodo boron diiminates
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5314
_journal_page_last               5319
_journal_paper_doi               10.1039/C6TC01111J
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C27 H19 B F2 I2 N2 O0'
_chemical_formula_weight         674.05
_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
_cell_angle_alpha                104.363(7)
_cell_angle_beta                 99.942(7)
_cell_angle_gamma                99.426(7)
_cell_formula_units_Z            2
_cell_length_a                   9.714(2)
_cell_length_b                   10.007(2)
_cell_length_c                   13.415(3)
_cell_measurement_reflns_used    8088
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      55.06
_cell_measurement_theta_min      6.06
_cell_volume                     1214.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  goniometer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11188
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.031
_exptl_absorpt_coefficient_mu    2.623
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       equiaxed
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.054
_refine_diff_density_min         -2.616
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0810
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2198
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4020
_reflns_number_total             5505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-5314.cif
_cod_data_source_block           3
_cod_original_cell_volume        1214.8(5)
_cod_database_code               7234829
_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   0.779
_shelx_estimated_absorpt_t_max   0.779
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
I001 I 0.11218(6) 0.11094(6) -0.08127(4) 0.0464(2) Uani 1 1 d . . . . .
I002 I 0.68601(6) 1.24591(5) 0.99772(4) 0.0469(2) Uani 1 1 d . . . . .
F003 F 0.1267(4) 0.5302(4) 0.4247(3) 0.0394(10) Uani 1 1 d . . . . .
F004 F 0.1112(4) 0.7016(5) 0.3418(3) 0.0397(10) Uani 1 1 d . . . . .
N005 N 0.2781(7) 0.7644(6) 0.5108(5) 0.0341(14) Uani 1 1 d . . . . .
N006 N 0.3199(7) 0.5979(7) 0.3469(5) 0.0372(15) Uani 1 1 d . . . . .
C007 C 0.1747(8) 0.2693(8) 0.0638(6) 0.0338(16) Uani 1 1 d . . . . .
C008 C 0.1820(8) 0.8428(8) 0.5584(6) 0.0320(16) Uani 1 1 d . . . . .
C009 C 0.6038(9) 1.0904(8) 0.8525(6) 0.0365(17) Uani 1 1 d . . . . .
C00A C 0.4184(8) 0.7975(7) 0.5512(6) 0.0323(16) Uani 1 1 d . . . . .
C00B C 0.6071(8) 1.0013(7) 0.6696(6) 0.0336(16) Uani 1 1 d . . . . .
H1 H 0.6506 1.0045 0.6118 0.040 Uiso 1 1 calc R U . . .
C00C C 0.1307(8) 0.3951(9) 0.0723(6) 0.0393(18) Uani 1 1 d . . . . .
H2 H 0.0689 0.4081 0.0140 0.047 Uiso 1 1 calc R U . . .
C00D C 0.5617(8) 0.6168(8) 0.2293(6) 0.0377(17) Uani 1 1 d . . . . .
H3 H 0.4822 0.6480 0.1979 0.045 Uiso 1 1 calc R U . . .
C00E C 0.2674(8) 0.4843(8) 0.2503(6) 0.0328(16) Uani 1 1 d . . . . .
C00F C 0.4605(8) 0.6432(7) 0.3899(6) 0.0316(16) Uani 1 1 d . . . . .
C00G C 0.2621(8) 0.2483(8) 0.1511(6) 0.0383(18) Uani 1 1 d . . . . .
H4 H 0.2895 0.1604 0.1464 0.046 Uiso 1 1 calc R U . . .
C00H C 0.4228(8) 0.8913(8) 0.7432(6) 0.0352(16) Uani 1 1 d . . . . .
H5 H 0.3421 0.8189 0.7360 0.042 Uiso 1 1 calc R U . . .
C00I C 0.7801(9) 0.5396(9) 0.2214(7) 0.045(2) Uani 1 1 d . . . . .
H6 H 0.8507 0.5156 0.1834 0.054 Uiso 1 1 calc R U . . .
C00J C 0.1772(9) 0.5026(9) 0.1665(6) 0.0431(19) Uani 1 1 d . . . . .
H7 H 0.1465 0.5891 0.1729 0.052 Uiso 1 1 calc R U . . .
C00K C 0.4819(8) 0.8981(8) 0.6560(6) 0.0346(16) Uani 1 1 d . . . . .
C00L C 0.5700(8) 0.5993(8) 0.3300(6) 0.0336(16) Uani 1 1 d . . . . .
C00M C 0.4826(8) 0.9903(8) 0.8398(6) 0.0360(17) Uani 1 1 d . . . . .
H8 H 0.4392 0.9889 0.8979 0.043 Uiso 1 1 calc R U . . .
C00N C 0.6654(8) 1.0964(8) 0.7664(6) 0.0385(17) Uani 1 1 d . . . . .
H9 H 0.7484 1.1670 0.7752 0.046 Uiso 1 1 calc R U . . .
C00O C 0.5096(8) 0.7351(8) 0.4919(6) 0.0332(16) Uani 1 1 d . . . . .
H19 H 0.6091 0.7565 0.5227 0.040 Uiso 1 1 calc R U . . .
C00P C 0.7910(8) 0.5247(9) 0.3201(7) 0.045(2) Uani 1 1 d . . . . .
H10 H 0.8702 0.4935 0.3519 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.6852(8) 0.5558(8) 0.3741(6) 0.0381(17) Uani 1 1 d . . . . .
H11 H 0.6934 0.5463 0.4435 0.046 Uiso 1 1 calc R U . . .
C00R C 0.6659(8) 0.5897(9) 0.1745(6) 0.0424(19) Uani 1 1 d . . . . .
H12 H 0.6610 0.6044 0.1068 0.051 Uiso 1 1 calc R U . . .
C00S C -0.0028(8) 0.9953(9) 0.6485(6) 0.0395(18) Uani 1 1 d . . . . .
H13 H -0.0661 1.0470 0.6794 0.047 Uiso 1 1 calc R U . . .
C00T C 0.0610(8) 0.7723(9) 0.5806(6) 0.0373(17) Uani 1 1 d . . . . .
H14 H 0.0409 0.6723 0.5649 0.045 Uiso 1 1 calc R U . . .
C00U C -0.0309(8) 0.8488(9) 0.6260(7) 0.042(2) Uani 1 1 d . . . . .
H15 H -0.1135 0.8007 0.6418 0.051 Uiso 1 1 calc R U . . .
C00V C 0.3074(8) 0.3561(8) 0.2434(6) 0.0358(17) Uani 1 1 d . . . . .
H16 H 0.3665 0.3429 0.3029 0.043 Uiso 1 1 calc R U . . .
C00W C 0.2103(8) 0.9888(8) 0.5814(6) 0.0369(17) Uani 1 1 d . . . . .
H17 H 0.2937 1.0370 0.5667 0.044 Uiso 1 1 calc R U . . .
C00X C 0.1176(8) 1.0654(8) 0.6258(6) 0.0379(17) Uani 1 1 d . . . . .
H18 H 0.1369 1.1654 0.6403 0.045 Uiso 1 1 calc R U . . .
B00Y B 0.2054(9) 0.6500(10) 0.4060(7) 0.0342(18) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C00A N005 C008 121.7(6) . .
C00A N005 B00Y 123.9(6) . .
C008 N005 B00Y 114.2(6) . .
C00F N006 C00E 121.2(6) . .
C00F N006 B00Y 121.7(6) . .
C00E N006 B00Y 116.5(6) . .
C00C C007 C00G 120.2(7) . .
C00C C007 I001 119.4(5) . .
C00G C007 I001 120.5(6) . .
C00W C008 C00T 119.8(7) . .
C00W C008 N005 120.0(6) . .
C00T C008 N005 120.2(7) . .
C00M C009 C00N 120.0(7) . .
C00M C009 I002 119.8(5) . .
C00N C009 I002 119.9(6) . .
N005 C00A C00O 119.2(7) . .
N005 C00A C00K 122.0(6) . .
C00O C00A C00K 118.8(7) . .
C00N C00B C00K 119.7(7) . .
C00N C00B H1 120.1 . .
C00K C00B H1 120.1 . .
C007 C00C C00J 119.6(7) . .
C007 C00C H2 120.2 . .
C00J C00C H2 120.2 . .
C00R C00D C00L 121.4(8) . .
C00R C00D H3 119.3 . .
C00L C00D H3 119.3 . .
C00J C00E C00V 120.3(7) . .
C00J C00E N006 120.2(7) . .
C00V C00E N006 119.5(7) . .
N006 C00F C00O 120.8(6) . .
N006 C00F C00L 121.4(6) . .
C00O C00F C00L 117.8(6) . .
C00V C00G C007 119.3(7) . .
C00V C00G H4 120.4 . .
C007 C00G H4 120.4 . .
C00M C00H C00K 119.7(6) . .
C00M C00H H5 120.1 . .
C00K C00H H5 120.1 . .
C00P C00I C00R 121.1(7) . .
C00P C00I H6 119.5 . .
C00R C00I H6 119.5 . .
C00E C00J C00C 120.2(8) . .
C00E C00J H7 119.9 . .
C00C C00J H7 119.9 . .
C00H C00K C00B 119.3(7) . .
C00H C00K C00A 121.3(6) . .
C00B C00K C00A 119.4(6) . .
C00Q C00L C00D 118.5(7) . .
C00Q C00L C00F 122.2(7) . .
C00D C00L C00F 119.0(7) . .
C009 C00M C00H 120.6(6) . .
C009 C00M H8 119.7 . .
C00H C00M H8 119.7 . .
C00B C00N C009 120.5(7) . .
C00B C00N H9 119.8 . .
C009 C00N H9 119.8 . .
C00F C00O C00A 123.1(7) . .
C00F C00O H19 118.4 . .
C00A C00O H19 118.4 . .
C00I C00P C00Q 119.2(8) . .
C00I C00P H10 120.4 . .
C00Q C00P H10 120.4 . .
C00L C00Q C00P 121.6(8) . .
C00L C00Q H11 119.2 . .
C00P C00Q H11 119.2 . .
C00D C00R C00I 118.2(8) . .
C00D C00R H12 120.9 . .
C00I C00R H12 120.9 . .
C00X C00S C00U 119.8(7) . .
C00X C00S H13 120.1 . .
C00U C00S H13 120.1 . .
C008 C00T C00U 119.7(8) . .
C008 C00T H14 120.2 . .
C00U C00T H14 120.2 . .
C00T C00U C00S 120.5(7) . .
C00T C00U H15 119.8 . .
C00S C00U H15 119.8 . .
C00G C00V C00E 120.3(7) . .
C00G C00V H16 119.8 . .
C00E C00V H16 119.8 . .
C008 C00W C00X 120.6(7) . .
C008 C00W H17 119.7 . .
C00X C00W H17 119.7 . .
C00S C00X C00W 119.7(7) . .
C00S C00X H18 120.2 . .
C00W C00X H18 120.2 . .
F004 B00Y F003 108.1(6) . .
F004 B00Y N005 110.7(7) . .
F003 B00Y N005 110.8(6) . .
F004 B00Y N006 110.1(6) . .
F003 B00Y N006 106.6(6) . .
N005 B00Y N006 110.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I001 C007 2.101(8) .
I002 C009 2.099(8) .
F003 B00Y 1.414(9) .
F004 B00Y 1.396(9) .
N005 C00A 1.330(9) .
N005 C008 1.447(9) .
N005 B00Y 1.543(11) .
N006 C00F 1.342(9) .
N006 C00E 1.443(10) .
N006 B00Y 1.557(10) .
C007 C00C 1.380(11) .
C007 C00G 1.405(11) .
C008 C00W 1.386(10) .
C008 C00T 1.386(10) .
C009 C00M 1.371(11) .
C009 C00N 1.400(10) .
C00A C00O 1.409(10) .
C00A C00K 1.472(10) .
C00B C00N 1.367(11) .
C00B C00K 1.413(10) .
C00B H1 0.9500 .
C00C C00J 1.389(11) .
C00C H2 0.9500 .
C00D C00R 1.373(10) .
C00D C00L 1.395(11) .
C00D H3 0.9500 .
C00E C00J 1.371(11) .
C00E C00V 1.386(10) .
C00F C00O 1.397(10) .
C00F C00L 1.498(10) .
C00G C00V 1.373(11) .
C00G H4 0.9500 .
C00H C00M 1.383(11) .
C00H C00K 1.400(10) .
C00H H5 0.9500 .
C00I C00P 1.357(12) .
C00I C00R 1.405(12) .
C00I H6 0.9500 .
C00J H7 0.9500 .
C00L C00Q 1.361(10) .
C00M H8 0.9500 .
C00N H9 0.9500 .
C00O H19 0.9500 .
C00P C00Q 1.389(11) .
C00P H10 0.9500 .
C00Q H11 0.9500 .
C00R H12 0.9500 .
C00S C00X 1.383(11) .
C00S C00U 1.391(12) .
C00S H13 0.9500 .
C00T C00U 1.391(11) .
C00T H14 0.9500 .
C00U H15 0.9500 .
C00V H16 0.9500 .
C00W C00X 1.393(10) .
C00W H17 0.9500 .
C00X H18 0.9500 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C00A N005 C008 C00W 51.3(9) . . . .
B00Y N005 C008 C00W -123.8(7) . . . .
C00A N005 C008 C00T -129.1(7) . . . .
B00Y N005 C008 C00T 55.8(8) . . . .
C008 N005 C00A C00O -168.6(6) . . . .
B00Y N005 C00A C00O 6.0(10) . . . .
C008 N005 C00A C00K 11.1(10) . . . .
B00Y N005 C00A C00K -174.4(6) . . . .
C00G C007 C00C C00J 2.2(11) . . . .
I001 C007 C00C C00J -177.0(5) . . . .
C00F N006 C00E C00J -126.4(8) . . . .
B00Y N006 C00E C00J 61.9(9) . . . .
C00F N006 C00E C00V 54.4(9) . . . .
B00Y N006 C00E C00V -117.3(7) . . . .
C00E N006 C00F C00O -168.7(6) . . . .
B00Y N006 C00F C00O 2.6(10) . . . .
C00E N006 C00F C00L 12.4(10) . . . .
B00Y N006 C00F C00L -176.3(7) . . . .
C00C C007 C00G C00V -2.5(10) . . . .
I001 C007 C00G C00V 176.7(5) . . . .
C00V C00E C00J C00C -3.1(11) . . . .
N006 C00E C00J C00C 177.7(6) . . . .
C007 C00C C00J C00E 0.6(11) . . . .
C00M C00H C00K C00B 3.8(11) . . . .
C00M C00H C00K C00A -178.0(7) . . . .
C00N C00B C00K C00H -2.7(11) . . . .
C00N C00B C00K C00A 179.0(7) . . . .
N005 C00A C00K C00H 45.5(10) . . . .
C00O C00A C00K C00H -134.8(7) . . . .
N005 C00A C00K C00B -136.2(7) . . . .
C00O C00A C00K C00B 43.4(10) . . . .
C00R C00D C00L C00Q 0.6(12) . . . .
C00R C00D C00L C00F 174.4(7) . . . .
N006 C00F C00L C00Q -134.6(8) . . . .
C00O C00F C00L C00Q 46.5(10) . . . .
N006 C00F C00L C00D 51.9(10) . . . .
C00O C00F C00L C00D -127.1(8) . . . .
C00N C009 C00M C00H 2.3(12) . . . .
I002 C009 C00M C00H 176.8(6) . . . .
C00K C00H C00M C009 -3.6(12) . . . .
C00K C00B C00N C009 1.4(12) . . . .
C00M C009 C00N C00B -1.2(12) . . . .
I002 C009 C00N C00B -175.7(6) . . . .
N006 C00F C00O C00A -6.9(11) . . . .
C00L C00F C00O C00A 172.0(7) . . . .
N005 C00A C00O C00F 2.6(11) . . . .
C00K C00A C00O C00F -177.1(6) . . . .
C00R C00I C00P C00Q 1.9(12) . . . .
C00D C00L C00Q C00P -1.9(12) . . . .
C00F C00L C00Q C00P -175.5(7) . . . .
C00I C00P C00Q C00L 0.7(12) . . . .
C00L C00D C00R C00I 1.9(12) . . . .
C00P C00I C00R C00D -3.2(12) . . . .
C00W C008 C00T C00U -0.2(11) . . . .
N005 C008 C00T C00U -179.8(7) . . . .
C008 C00T C00U C00S 0.5(12) . . . .
C00X C00S C00U C00T -0.1(12) . . . .
C007 C00G C00V C00E 0.0(10) . . . .
C00J C00E C00V C00G 2.8(11) . . . .
N006 C00E C00V C00G -178.0(6) . . . .
C00T C008 C00W C00X -0.5(11) . . . .
N005 C008 C00W C00X 179.1(7) . . . .
C00U C00S C00X C00W -0.6(12) . . . .
C008 C00W C00X C00S 0.9(12) . . . .
C00A N005 B00Y F004 -131.4(7) . . . .
C008 N005 B00Y F004 43.6(8) . . . .
C00A N005 B00Y F003 108.7(7) . . . .
C008 N005 B00Y F003 -76.3(7) . . . .
C00A N005 B00Y N006 -9.1(9) . . . .
C008 N005 B00Y N006 165.8(6) . . . .
C00F N006 B00Y F004 127.2(7) . . . .
C00E N006 B00Y F004 -61.1(8) . . . .
C00F N006 B00Y F003 -115.8(7) . . . .
C00E N006 B00Y F003 55.9(8) . . . .
C00F N006 B00Y N005 4.7(9) . . . .
C00E N006 B00Y N005 176.3(6) . . . .
