#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:01:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180284 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/70/7117042.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_7117042
loop_
_publ_author_name
'Lu Wang'
'Kai Wang'
'Houyu Zhang'
'Chuanjun Jiao'
'Bo Zou'
'Kaiqi Ye'
'Hongyu Zhang'
'Yue Wang'
_publ_section_title
;
 The facile realization of RGB luminescence based on one yellow emissive
 four-coordinate organoboron material
;
_journal_name_full               Chem.Commun.
_journal_page_first              7701
_journal_paper_doi               10.1039/C5cc01113B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C29 H16 B F10 N O2'
_chemical_formula_weight         611.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-03 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                95.2680(10)
_cell_angle_beta                 98.3540(10)
_cell_angle_gamma                99.4260(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4884(8)
_cell_length_b                   11.0467(8)
_cell_length_c                   11.5358(9)
_cell_measurement_reflns_used    1951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7375
_cell_measurement_theta_min      2.443
_cell_volume                     1295.34(17)
_computing_cell_refinement       'SHELXS-97 (Sheldrick, 1990)'
_computing_data_collection       'SHELXS-97 (Sheldrick, 1990)'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6313
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1212P)²+0.3146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                3377
_reflns_number_total             4504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01113b2.cif
_cod_data_source_block           1RC
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7117042
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N N 1.0394(3) 0.0983(3) 0.6914(2) 0.0497(7) Uani 1 1 d . . .
B B 0.4847(3) 0.1840(3) 0.2026(3) 0.0340(8) Uani 1 1 d . . .
O1 O 0.40360(19) 0.06178(19) 0.15108(17) 0.0374(5) Uani 1 1 d . . .
O2 O 0.60815(19) 0.16134(19) 0.27220(18) 0.0364(5) Uani 1 1 d . . .
C1 C 0.2168(3) -0.1368(3) 0.0640(3) 0.0533(9) Uani 1 1 d . . .
H1 H 0.2379 -0.0747 0.0171 0.064 Uiso 1 1 calc R . .
C2 C 0.1138(4) -0.2322(4) 0.0221(4) 0.0717(12) Uani 1 1 d . . .
H2 H 0.0657 -0.2342 -0.0526 0.086 Uiso 1 1 calc R . .
C3 C 0.0816(4) -0.3257(4) 0.0914(5) 0.0692(13) Uani 1 1 d . . .
H3 H 0.0124 -0.3905 0.0631 0.083 Uiso 1 1 calc R . .
C4 C 0.1529(4) -0.3215(3) 0.2023(4) 0.0584(10) Uani 1 1 d . . .
H4 H 0.1306 -0.3834 0.2491 0.070 Uiso 1 1 calc R . .
C5 C 0.2567(3) -0.2268(3) 0.2448(3) 0.0459(8) Uani 1 1 d . . .
H5 H 0.3047 -0.2257 0.3194 0.055 Uiso 1 1 calc R . .
C6 C 0.2899(3) -0.1321(3) 0.1758(3) 0.0388(7) Uani 1 1 d . . .
C7 C 0.3979(3) -0.0275(3) 0.2191(3) 0.0335(7) Uani 1 1 d . . .
C8 C 0.4899(3) -0.0221(3) 0.3179(3) 0.0356(7) Uani 1 1 d . . .
H8 H 0.4779 -0.0795 0.3712 0.043 Uiso 1 1 calc R . .
C9 C 0.6023(3) 0.0706(3) 0.3382(2) 0.0321(6) Uani 1 1 d . . .
C10 C 0.7164(3) 0.0734(3) 0.4248(3) 0.0338(7) Uani 1 1 d . . .
C11 C 0.7293(3) -0.0224(3) 0.4960(3) 0.0370(7) Uani 1 1 d . . .
H11 H 0.6639 -0.0923 0.4840 0.044 Uiso 1 1 calc R . .
C12 C 0.8349(3) -0.0154(3) 0.5818(3) 0.0401(7) Uani 1 1 d . . .
H12 H 0.8397 -0.0802 0.6274 0.048 Uiso 1 1 calc R . .
C13 C 0.9371(3) 0.0879(3) 0.6029(3) 0.0397(7) Uani 1 1 d . . .
C14 C 0.9263(3) 0.1832(3) 0.5282(3) 0.0407(7) Uani 1 1 d . . .
H14 H 0.9933 0.2516 0.5378 0.049 Uiso 1 1 calc R . .
C15 C 0.8199(3) 0.1758(3) 0.4436(3) 0.0377(7) Uani 1 1 d . . .
H15 H 0.8152 0.2397 0.3969 0.045 Uiso 1 1 calc R . .
C16 C 1.0447(4) 0.0064(4) 0.7739(3) 0.0649(11) Uani 1 1 d . . .
H16A H 0.9645 -0.0065 0.8055 0.097 Uiso 1 1 calc R . .
H16B H 1.1169 0.0350 0.8370 0.097 Uiso 1 1 calc R . .
H16C H 1.0564 -0.0700 0.7335 0.097 Uiso 1 1 calc R . .
C17 C 1.1432(4) 0.2060(4) 0.7133(4) 0.0673(11) Uani 1 1 d . . .
H17A H 1.1864 0.2119 0.6456 0.101 Uiso 1 1 calc R . .
H17B H 1.2053 0.1983 0.7809 0.101 Uiso 1 1 calc R . .
H17C H 1.1065 0.2789 0.7280 0.101 Uiso 1 1 calc R . .
C18 C 0.3987(3) 0.2556(3) 0.2865(3) 0.0347(7) Uani 1 1 d . . .
C19 C 0.4372(3) 0.3066(3) 0.4029(3) 0.0390(7) Uani 1 1 d . . .
C20 C 0.3624(4) 0.3713(3) 0.4667(3) 0.0451(8) Uani 1 1 d . . .
C21 C 0.2401(3) 0.3858(3) 0.4129(3) 0.0474(8) Uani 1 1 d . . .
C22 C 0.1966(3) 0.3371(3) 0.2982(3) 0.0468(8) Uani 1 1 d . . .
C23 C 0.2746(3) 0.2733(3) 0.2378(3) 0.0390(7) Uani 1 1 d . . .
C24 C 0.52658(18) 0.26821(16) 0.09776(14) 0.0342(7) Uani 1 1 d G . .
C25 C 0.62427(18) 0.37173(17) 0.13286(13) 0.0375(7) Uani 1 1 d G . .
C26 C 0.66402(18) 0.44749(15) 0.05017(18) 0.0434(8) Uani 1 1 d G . .
C27 C 0.6061(2) 0.41973(17) -0.06762(16) 0.0421(8) Uani 1 1 d G . .
C28 C 0.50841(19) 0.31621(19) -0.10272(12) 0.0392(7) Uani 1 1 d G . .
C29 C 0.46865(17) 0.24045(16) -0.02003(16) 0.0375(7) Uani 1 1 d G . .
F1 F 0.5553(2) 0.29680(19) 0.46300(16) 0.0541(5) Uani 1 1 d . . .
F2 F 0.4064(2) 0.4175(2) 0.57912(17) 0.0640(6) Uani 1 1 d . . .
F3 F 0.1661(2) 0.4480(2) 0.4731(2) 0.0693(7) Uani 1 1 d . . .
F4 F 0.07778(19) 0.3523(2) 0.2444(2) 0.0689(7) Uani 1 1 d . . .
F5 F 0.22584(17) 0.22919(19) 0.12412(17) 0.0518(5) Uani 1 1 d . . .
F6 F 0.6796(2) 0.40480(18) 0.24308(16) 0.0527(5) Uani 1 1 d . . .
F7 F 0.7579(2) 0.54676(18) 0.0823(2) 0.0612(6) Uani 1 1 d . . .
F8 F 0.6433(2) 0.49305(19) -0.14806(19) 0.0596(6) Uani 1 1 d . . .
F9 F 0.4527(2) 0.2917(2) -0.21550(16) 0.0552(6) Uani 1 1 d . . .
F10 F 0.37715(18) 0.14361(18) -0.05978(16) 0.0490(5) 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'
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'
F F 0.0171 0.0103 '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
C13 N C17 121.3(3) . .
C13 N C16 121.2(3) . .
C17 N C16 117.3(3) . .
O2 B O1 108.1(2) . .
O2 B C18 111.6(2) . .
O1 B C18 108.0(2) . .
O2 B C24 107.3(2) . .
O1 B C24 111.2(2) . .
C18 B C24 110.7(2) . .
C7 O1 B 117.3(2) . .
C9 O2 B 119.0(2) . .
C2 C1 C6 120.8(4) . .
C2 C1 H1 119.6 . .
C6 C1 H1 119.6 . .
C1 C2 C3 120.1(4) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 119.6(3) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C5 C4 C3 120.8(4) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 120.1(4) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 C5 118.6(3) . .
C1 C6 C7 119.5(3) . .
C5 C6 C7 121.8(3) . .
O1 C7 C8 121.1(3) . .
O1 C7 C6 113.9(3) . .
C8 C7 C6 124.9(3) . .
C7 C8 C9 119.8(3) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
O2 C9 C8 119.0(3) . .
O2 C9 C10 115.8(2) . .
C8 C9 C10 125.2(3) . .
C11 C10 C15 117.2(3) . .
C11 C10 C9 122.5(3) . .
C15 C10 C9 120.3(3) . .
C12 C11 C10 121.7(3) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 121.4(3) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
N C13 C12 121.8(3) . .
N C13 C14 121.2(3) . .
C12 C13 C14 116.9(3) . .
C15 C14 C13 121.2(3) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C14 C15 C10 121.6(3) . .
C14 C15 H15 119.2 . .
C10 C15 H15 119.2 . .
N C16 H16A 109.5 . .
N C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N C17 H17A 109.5 . .
N C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 113.6(3) . .
C19 C18 B 127.3(3) . .
C23 C18 B 119.0(3) . .
F1 C19 C18 120.8(3) . .
F1 C19 C20 114.8(3) . .
C18 C19 C20 124.4(3) . .
F2 C20 C21 120.1(3) . .
F2 C20 C19 120.8(3) . .
C21 C20 C19 119.1(3) . .
F3 C21 C22 120.8(3) . .
F3 C21 C20 120.0(3) . .
C22 C21 C20 119.2(3) . .
F4 C22 C21 119.5(3) . .
F4 C22 C23 120.7(3) . .
C21 C22 C23 119.8(3) . .
F5 C23 C22 116.4(3) . .
F5 C23 C18 119.6(3) . .
C22 C23 C18 124.0(3) . .
C25 C24 C29 120.0 . .
C25 C24 B 116.61(16) . .
C29 C24 B 123.39(16) . .
F6 C25 C24 122.78(15) . .
F6 C25 C26 117.18(15) . .
C24 C25 C26 120.0 . .
F7 C26 C27 119.25(16) . .
F7 C26 C25 120.74(16) . .
C27 C26 C25 120.0 . .
F8 C27 C26 120.39(17) . .
F8 C27 C28 119.61(17) . .
C26 C27 C28 120.0 . .
F9 C28 C29 120.67(16) . .
F9 C28 C27 119.33(16) . .
C29 C28 C27 120.0 . .
F10 C29 C28 116.62(14) . .
F10 C29 C24 123.38(14) . .
C28 C29 C24 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N C13 1.351(4) .
N C17 1.450(5) .
N C16 1.456(5) .
B O2 1.492(4) .
B O1 1.493(4) .
B C18 1.650(5) .
B C24 1.658(3) .
O1 C7 1.315(3) .
O2 C9 1.312(3) .
C1 C2 1.376(5) .
C1 C6 1.393(5) .
C1 H1 0.9300 .
C2 C3 1.391(6) .
C2 H2 0.9300 .
C3 C4 1.377(6) .
C3 H3 0.9300 .
C4 C5 1.377(5) .
C4 H4 0.9300 .
C5 C6 1.402(5) .
C5 H5 0.9300 .
C6 C7 1.473(4) .
C7 C8 1.372(4) .
C8 C9 1.405(4) .
C8 H8 0.9300 .
C9 C10 1.437(4) .
C10 C11 1.410(4) .
C10 C15 1.410(4) .
C11 C12 1.361(4) .
C11 H11 0.9300 .
C12 C13 1.408(5) .
C12 H12 0.9300 .
C13 C14 1.429(4) .
C14 C15 1.358(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.382(4) .
C18 C23 1.393(4) .
C19 F1 1.354(4) .
C19 C20 1.386(5) .
C20 F2 1.336(4) .
C20 C21 1.382(5) .
C21 F3 1.341(4) .
C21 C22 1.365(5) .
C22 F4 1.353(4) .
C22 C23 1.383(5) .
C23 F5 1.351(4) .
C24 C25 1.3900 .
C24 C29 1.3900 .
C25 F6 1.311(2) .
C25 C26 1.3900 .
C26 F7 1.332(2) .
C26 C27 1.3900 .
C27 F8 1.345(2) .
C27 C28 1.3900 .
C28 F9 1.330(2) .
C28 C29 1.3900 .
C29 F10 1.312(2) .
