#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:55:57 +0300 (Fri, 06 May 2016) $
#$Revision: 182750 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/85/7038526.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_7038526
loop_
_publ_author_name
'Qi, Fen'
'Lin, Jianjian'
'Wang, Xiaoqing'
'Cui, Peng'
'Yan, Hui'
'Gong, Shuwen'
'Ma, Chunlin'
'Liu, Zhipeng'
'Huang, Wei'
_publ_section_title
;
 New AIE-active pyrimidine-based boronfluoride complexes with high
 solid-state emission and reversible mechanochromism luminescence
 behavior.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7278
_journal_page_last               7284
_journal_paper_doi               10.1039/c6dt00292g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C19 H15 B F2 N2 O2'
_chemical_formula_weight         352.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-17 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.906(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9518(8)
_cell_length_b                   17.5792(15)
_cell_length_c                   10.0373(9)
_cell_measurement_reflns_used    2029
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.767
_cell_measurement_theta_min      2.419
_cell_volume                     1670.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8281
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0401
_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)+(0.0444P)²+0.2410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                1783
_reflns_number_total             2931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00292g2.cif
_cod_data_source_block           PB-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038525--7038528.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7038526
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
N1 N 0.25719(17) 0.02874(9) 0.26621(18) 0.0390(4) Uani 1 1 d .
O4 O -0.12507(15) 0.02615(8) 0.31995(18) 0.0574(5) Uani 1 1 d .
F1 F 0.45633(13) -0.05191(6) 0.29780(16) 0.0643(4) Uani 1 1 d .
O3 O 0.50165(14) 0.07576(8) 0.33274(16) 0.0510(4) Uani 1 1 d .
C9 C 0.2862(2) 0.20843(10) 0.4756(2) 0.0333(5) Uani 1 1 d .
N2 N 0.03030(18) -0.02684(10) 0.2180(2) 0.0541(5) Uani 1 1 d .
C15 C 0.2236(2) 0.08727(10) 0.3407(2) 0.0354(5) Uani 1 1 d .
C7 C 0.4627(2) 0.13542(11) 0.3942(2) 0.0370(5) Uani 1 1 d .
C6 C 0.5823(2) 0.18751(11) 0.4552(2) 0.0383(5) Uani 1 1 d .
F2 F 0.39854(14) 0.02607(8) 0.11294(14) 0.0676(4) Uani 1 1 d .
C18 C -0.0005(2) 0.02778(12) 0.2970(2) 0.0437(5) Uani 1 1 d .
C8 C 0.32877(19) 0.14411(10) 0.4001(2) 0.0331(5) Uani 1 1 d .
C16 C 0.0902(2) 0.08612(11) 0.3559(2) 0.0421(5) Uani 1 1 d .
H16 H 0.0621 0.1244 0.4055 0.051 Uiso 1 1 calc R
C5 C 0.7166(2) 0.15734(12) 0.5143(2) 0.0455(6) Uani 1 1 d .
H5 H 0.7293 0.1049 0.5162 0.055 Uiso 1 1 calc R
C10 C 0.3358(2) 0.21325(11) 0.6196(2) 0.0431(5) Uani 1 1 d .
H10 H 0.3984 0.1767 0.6704 0.052 Uiso 1 1 calc R
C14 C 0.1931(2) 0.26392(11) 0.4023(2) 0.0440(5) Uani 1 1 d .
H14 H 0.1588 0.2617 0.3051 0.053 Uiso 1 1 calc R
C17 C 0.1584(2) -0.02350(12) 0.2082(3) 0.0519(6) Uani 1 1 d .
H17 H 0.1834 -0.0613 0.1554 0.062 Uiso 1 1 calc R
C1 C 0.5672(2) 0.26641(11) 0.4505(2) 0.0457(6) Uani 1 1 d .
H1 H 0.4785 0.2879 0.4107 0.055 Uiso 1 1 calc R
B1 B 0.4088(3) 0.01946(13) 0.2513(3) 0.0403(6) Uani 1 1 d .
C4 C 0.8313(2) 0.20420(14) 0.5700(2) 0.0533(6) Uani 1 1 d .
H4 H 0.9203 0.1833 0.6113 0.064 Uiso 1 1 calc R
C12 C 0.2012(3) 0.32578(13) 0.6158(3) 0.0562(7) Uani 1 1 d .
H12 H 0.1725 0.3649 0.6633 0.067 Uiso 1 1 calc R
C3 C 0.8138(3) 0.28171(14) 0.5644(3) 0.0568(7) Uani 1 1 d .
H3 H 0.8911 0.3134 0.6016 0.068 Uiso 1 1 calc R
C2 C 0.6825(3) 0.31268(13) 0.5040(2) 0.0531(6) Uani 1 1 d .
H2 H 0.6715 0.3652 0.4994 0.064 Uiso 1 1 calc R
C13 C 0.1509(2) 0.32244(11) 0.4727(3) 0.0517(6) Uani 1 1 d .
H13 H 0.0887 0.3594 0.4229 0.062 Uiso 1 1 calc R
C11 C 0.2935(3) 0.27171(13) 0.6892(3) 0.0544(6) Uani 1 1 d .
H11 H 0.3278 0.2744 0.7864 0.065 Uiso 1 1 calc R
C19 C -0.2230(2) -0.03333(14) 0.2563(3) 0.0707(8) Uani 1 1 d .
H19A H -0.2541 -0.0268 0.1565 0.106 Uiso 1 1 calc R
H19B H -0.3029 -0.0311 0.2907 0.106 Uiso 1 1 calc R
H19C H -0.1774 -0.0818 0.2792 0.106 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C17 N1 C15 118.78(17)
C17 N1 B1 119.04(16)
C15 N1 B1 122.15(16)
C18 O4 C19 118.67(17)
C7 O3 B1 125.54(16)
C10 C9 C14 118.51(18)
C10 C9 C8 120.84(18)
C14 C9 C8 120.64(18)
C17 N2 C18 114.67(18)
N1 C15 C16 116.88(18)
N1 C15 C8 118.64(16)
C16 C15 C8 124.46(17)
O3 C7 C8 122.47(17)
O3 C7 C6 111.55(16)
C8 C7 C6 125.97(17)
C5 C6 C1 118.26(19)
C5 C6 C7 119.15(18)
C1 C6 C7 122.53(19)
O4 C18 N2 118.83(18)
O4 C18 C16 117.77(18)
N2 C18 C16 123.40(18)
C7 C8 C15 120.10(17)
C7 C8 C9 122.81(17)
C15 C8 C9 116.95(16)
C18 C16 C15 119.30(18)
C4 C5 C6 120.8(2)
C9 C10 C11 120.7(2)
C13 C14 C9 120.6(2)
N2 C17 N1 126.79(19)
C2 C1 C6 120.5(2)
F2 B1 F1 109.53(18)
F2 B1 O3 110.87(18)
F1 B1 O3 110.2(2)
F2 B1 N1 108.33(19)
F1 B1 N1 107.68(16)
O3 B1 N1 110.19(16)
C3 C4 C5 119.8(2)
C11 C12 C13 120.2(2)
C2 C3 C4 120.2(2)
C3 C2 C1 120.3(2)
C12 C13 C14 119.8(2)
C12 C11 C10 120.2(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C17 1.341(2)
N1 C15 1.372(2)
N1 B1 1.570(3)
O4 C18 1.329(2)
O4 C19 1.438(3)
F1 B1 1.371(2)
O3 C7 1.333(2)
O3 B1 1.427(3)
C9 C10 1.379(3)
C9 C14 1.390(3)
C9 C8 1.493(2)
N2 C17 1.309(3)
N2 C18 1.340(3)
C15 C16 1.383(3)
C15 C8 1.437(3)
C7 C8 1.361(2)
C7 C6 1.477(3)
C6 C5 1.390(3)
C6 C1 1.394(3)
F2 B1 1.366(3)
C18 C16 1.374(3)
C5 C4 1.379(3)
C10 C11 1.379(3)
C14 C13 1.384(3)
C1 C2 1.374(3)
C4 C3 1.373(3)
C12 C11 1.369(3)
C12 C13 1.370(3)
C3 C2 1.373(3)
