#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:55:57 +0300 (Fri, 06 May 2016) $
#$Revision: 182750 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/85/7038527.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_7038527
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            'C20 H18 B F2 N3 O'
_chemical_formula_weight         365.18
_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                 109.317(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2016(7)
_cell_length_b                   17.9362(15)
_cell_length_c                   10.3169(8)
_cell_measurement_reflns_used    1507
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.8215
_cell_measurement_theta_min      2.253
_cell_volume                     1781.5(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8882
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.3171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                1609
_reflns_number_total             3149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00292g2.cif
_cod_data_source_block           150602c
_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               7038527
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 -0.0079(2) 0.02201(11) 0.7403(2) 0.0428(6) Uani 1 1 d .
O1 O -0.23648(18) 0.08142(11) 0.6562(2) 0.0654(6) Uani 1 1 d .
C15 C 0.0409(3) 0.07174(14) 0.6651(3) 0.0385(7) Uani 1 1 d .
C7 C -0.1821(3) 0.13399(15) 0.5960(3) 0.0452(7) Uani 1 1 d .
C8 C -0.0510(3) 0.13112(14) 0.5939(3) 0.0389(7) Uani 1 1 d .
F2 F -0.17043(17) 0.02002(11) 0.86134(18) 0.0805(6) Uani 1 1 d .
F1 F -0.22128(17) -0.04599(9) 0.6689(2) 0.0844(6) Uani 1 1 d .
C18 C 0.2607(3) 0.00762(14) 0.7473(3) 0.0428(7) Uani 1 1 d .
C6 C -0.2862(3) 0.19373(15) 0.5363(3) 0.0427(7) Uani 1 1 d .
C16 C 0.1751(3) 0.06323(14) 0.6663(3) 0.0439(7) Uani 1 1 d .
H16 H 0.2095 0.0945 0.6131 0.053 Uiso 1 1 calc R
N2 N 0.2112(2) -0.03780(13) 0.8266(2) 0.0533(7) Uani 1 1 d .
C9 C 0.0061(2) 0.18737(14) 0.5200(3) 0.0362(6) Uani 1 1 d .
C14 C 0.1128(3) 0.23472(14) 0.5920(3) 0.0458(7) Uani 1 1 d .
H14 H 0.1489 0.2316 0.6872 0.055 Uiso 1 1 calc R
N3 N 0.3923(2) -0.00276(12) 0.7536(2) 0.0501(6) Uani 1 1 d .
C17 C 0.0810(3) -0.02898(15) 0.8165(3) 0.0536(8) Uani 1 1 d .
H17 H 0.0463 -0.0614 0.8675 0.064 Uiso 1 1 calc R
C20 C 0.4810(3) -0.05841(17) 0.8431(3) 0.0675(9) Uani 1 1 d .
H20A H 0.4452 -0.0705 0.9157 0.101 Uiso 1 1 calc R
H20B H 0.5734 -0.0389 0.8817 0.101 Uiso 1 1 calc R
H20C H 0.4828 -0.1025 0.7910 0.101 Uiso 1 1 calc R
C10 C -0.0445(3) 0.19318(16) 0.3792(3) 0.0521(8) Uani 1 1 d .
H10 H -0.1161 0.1619 0.3290 0.062 Uiso 1 1 calc R
C1 C -0.4243(3) 0.17400(16) 0.4737(3) 0.0488(7) Uani 1 1 d .
H1 H -0.4492 0.1239 0.4653 0.059 Uiso 1 1 calc R
C13 C 0.1658(3) 0.28633(15) 0.5239(3) 0.0531(8) Uani 1 1 d .
H13 H 0.2365 0.3182 0.5735 0.064 Uiso 1 1 calc R
C2 C -0.5247(3) 0.22764(19) 0.4240(3) 0.0591(9) Uani 1 1 d .
H2 H -0.6167 0.2138 0.3811 0.071 Uiso 1 1 calc R
C5 C -0.2516(3) 0.26868(16) 0.5481(3) 0.0537(8) Uani 1 1 d .
H5 H -0.1594 0.2828 0.5890 0.064 Uiso 1 1 calc R
C4 C -0.3520(3) 0.32251(17) 0.5002(3) 0.0611(9) Uani 1 1 d .
H4 H -0.3277 0.3727 0.5098 0.073 Uiso 1 1 calc R
B1 B -0.1626(3) 0.01899(19) 0.7315(4) 0.0475(9) Uani 1 1 d .
C19 C 0.4510(3) 0.04129(17) 0.6683(3) 0.0649(9) Uani 1 1 d .
H19A H 0.3919 0.0380 0.5742 0.097 Uiso 1 1 calc R
H19B H 0.5416 0.0226 0.6767 0.097 Uiso 1 1 calc R
H19C H 0.4582 0.0924 0.6975 0.097 Uiso 1 1 calc R
C12 C 0.1151(3) 0.29093(17) 0.3838(3) 0.0611(9) Uani 1 1 d .
H12 H 0.1523 0.3253 0.3381 0.073 Uiso 1 1 calc R
C3 C -0.4886(3) 0.3020(2) 0.4380(3) 0.0661(10) Uani 1 1 d .
H3 H -0.5565 0.3384 0.4053 0.079 Uiso 1 1 calc R
C11 C 0.0098(3) 0.24491(17) 0.3111(3) 0.0648(9) Uani 1 1 d .
H11 H -0.0255 0.2483 0.2159 0.078 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 118.0(2)
C17 N1 B1 119.2(2)
C15 N1 B1 122.6(2)
C7 O1 B1 125.2(2)
C16 C15 N1 117.9(2)
C16 C15 C8 124.2(2)
N1 C15 C8 117.8(2)
C8 C7 O1 123.0(2)
C8 C7 C6 126.6(3)
O1 C7 C6 110.4(2)
C7 C8 C15 120.0(2)
C7 C8 C9 122.7(2)
C15 C8 C9 117.3(2)
N3 C18 N2 116.9(2)
N3 C18 C16 123.0(3)
N2 C18 C16 120.0(3)
C5 C6 C1 118.6(2)
C5 C6 C7 122.4(2)
C1 C6 C7 118.9(2)
C15 C16 C18 120.4(3)
C17 N2 C18 116.6(2)
C10 C9 C14 118.2(2)
C10 C9 C8 121.1(2)
C14 C9 C8 120.7(2)
C13 C14 C9 120.7(3)
C18 N3 C19 120.3(2)
C18 N3 C20 122.1(2)
C19 N3 C20 117.6(2)
N2 C17 N1 126.9(3)
C9 C10 C11 120.9(3)
C2 C1 C6 120.8(3)
C12 C13 C14 120.3(3)
C1 C2 C3 119.9(3)
C4 C5 C6 120.8(3)
C5 C4 C3 119.9(3)
F2 B1 F1 108.4(3)
F2 B1 O1 109.3(3)
F1 B1 O1 109.9(2)
F2 B1 N1 109.2(2)
F1 B1 N1 109.5(3)
O1 B1 N1 110.4(2)
C11 C12 C13 119.8(3)
C4 C3 C2 120.1(3)
C12 C11 C10 120.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C17 1.344(3)
N1 C15 1.379(3)
N1 B1 1.551(4)
O1 C7 1.345(3)
O1 B1 1.427(4)
C15 C16 1.373(3)
C15 C8 1.448(3)
C7 C8 1.346(3)
C7 C6 1.490(3)
C8 C9 1.494(3)
F2 B1 1.368(4)
F1 B1 1.370(4)
C18 N3 1.335(3)
C18 N2 1.364(3)
C18 C16 1.405(3)
C6 C5 1.385(4)
C6 C1 1.388(3)
N2 C17 1.307(3)
C9 C10 1.376(3)
C9 C14 1.386(3)
C14 C13 1.376(4)
N3 C19 1.452(3)
N3 C20 1.454(3)
C10 C11 1.385(4)
C1 C2 1.375(4)
C13 C12 1.367(4)
C2 C3 1.379(4)
C5 C4 1.375(4)
C4 C3 1.377(4)
C12 C11 1.366(4)
