#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:07:58 +0100 (vie 25 de mar de 2016) $
#$Revision: 180004 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/98/7029826.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_7029826
loop_
_publ_author_name
'Gao, Naixun'
'Cheng, Chi'
'Yu, Changjiang'
'Hao, Erhong'
'Wang, Shengyuan'
'Wang, Jun'
'Wei, Yun'
'Mu, Xiaolong'
'Jiao, Lijuan'
_publ_section_title
;
 Facile synthesis of highly fluorescent BF2 complexes bearing
 isoindolin-1-one ligand.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7121
_journal_page_last               7127
_journal_paper_doi               10.1039/c4dt00138a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C13 H8 B F2 N3 O'
_chemical_formula_weight         271.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1363(8)
_cell_length_b                   8.4833(9)
_cell_length_c                   19.643(2)
_cell_measurement_reflns_used    5028
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.62
_cell_volume                     1173.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9865
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9844
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0379
_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)+(0.0596P)²+0.1492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                2190
_reflns_number_total             2701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00138a2.cif
_cod_data_source_block           131030a_0m
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029826.cif.
;
_cod_original_cell_volume        1173.1(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7029826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
B1 B 0.0219(2) 0.64187(17) 0.16937(7) 0.0416(3) Uani 1 1 d .
C1 C -0.18740(19) 0.80346(16) 0.07213(6) 0.0462(3) Uani 1 1 d .
C2 C -0.17225(18) 0.84134(15) -0.00083(6) 0.0444(3) Uani 1 1 d .
C3 C -0.2826(2) 0.93603(18) -0.04844(7) 0.0560(4) Uani 1 1 d .
H3 H -0.3880 0.9890 -0.0376 0.067 Uiso 1 1 calc R
C4 C -0.2303(2) 0.94920(18) -0.11307(7) 0.0593(4) Uani 1 1 d .
H4 H -0.3016 1.0127 -0.1462 0.071 Uiso 1 1 calc R
C5 C -0.0748(2) 0.87009(18) -0.12922(7) 0.0579(4) Uani 1 1 d .
H5 H -0.0441 0.8803 -0.1732 0.069 Uiso 1 1 calc R
C6 C 0.0367(2) 0.77580(16) -0.08127(7) 0.0512(3) Uani 1 1 d .
H6 H 0.1419 0.7226 -0.0921 0.061 Uiso 1 1 calc R
C7 C -0.01505(18) 0.76396(14) -0.01663(6) 0.0414(3) Uani 1 1 d .
C8 C 0.07425(17) 0.67898(14) 0.04561(6) 0.0386(3) Uani 1 1 d .
C9 C 0.29567(17) 0.52444(14) 0.11252(6) 0.0422(3) Uani 1 1 d .
C10 C 0.4620(2) 0.43649(18) 0.11790(8) 0.0560(4) Uani 1 1 d .
H10 H 0.5280 0.4317 0.0809 0.067 Uiso 1 1 calc R
C11 C 0.5284(2) 0.3571(2) 0.17762(8) 0.0609(4) Uani 1 1 d .
H11 H 0.6402 0.2991 0.1814 0.073 Uiso 1 1 calc R
C12 C 0.4288(2) 0.36332(18) 0.23227(8) 0.0568(4) Uani 1 1 d .
H12 H 0.4703 0.3073 0.2726 0.068 Uiso 1 1 calc R
C13 C 0.2689(2) 0.45286(15) 0.22598(6) 0.0486(3) Uani 1 1 d .
H13 H 0.2025 0.4585 0.2629 0.058 Uiso 1 1 calc R
F1 F 0.07683(13) 0.76118(10) 0.21591(4) 0.0619(3) Uani 1 1 d .
F2 F -0.11669(11) 0.55263(11) 0.19075(4) 0.0631(3) Uani 1 1 d .
N1 N -0.03383(15) 0.70327(12) 0.09628(5) 0.0414(2) Uani 1 1 d .
N2 N 0.22909(15) 0.59862(13) 0.05043(5) 0.0447(3) Uani 1 1 d .
N3 N 0.20315(14) 0.53419(12) 0.16743(5) 0.0404(2) Uani 1 1 d .
O1 O -0.30359(15) 0.84806(15) 0.10607(5) 0.0662(3) 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
F2 B1 F1 110.19(11)
F2 B1 N1 112.96(11)
F1 B1 N1 112.20(11)
F2 B1 N3 108.79(10)
F1 B1 N3 107.11(10)
N1 B1 N3 105.26(9)
O1 C1 N1 124.82(12)
O1 C1 C2 128.94(13)
N1 C1 C2 106.24(10)
C3 C2 C7 121.38(12)
C3 C2 C1 130.92(13)
C7 C2 C1 107.68(11)
C2 C3 C4 117.32(14)
C2 C3 H3 121.3
C4 C3 H3 121.3
C5 C4 C3 121.33(13)
C5 C4 H4 119.3
C3 C4 H4 119.3
C4 C5 C6 121.32(12)
C4 C5 H5 119.3
C6 C5 H5 119.3
C7 C6 C5 117.20(13)
C7 C6 H6 121.4
C5 C6 H6 121.4
C2 C7 C6 121.44(12)
C2 C7 C8 107.70(10)
C6 C7 C8 130.85(12)
N2 C8 N1 127.14(11)
N2 C8 C7 124.74(10)
N1 C8 C7 108.12(10)
N3 C9 N2 122.07(11)
N3 C9 C10 119.51(12)
N2 C9 C10 118.42(12)
C11 C10 C9 120.05(14)
C11 C10 H10 120.0
C9 C10 H10 120.0
C10 C11 C12 119.78(14)
C10 C11 H11 120.1
C12 C11 H11 120.1
C13 C12 C11 118.79(13)
C13 C12 H12 120.6
C11 C12 H12 120.6
N3 C13 C12 121.98(13)
N3 C13 H13 119.0
C12 C13 H13 119.0
C8 N1 C1 110.23(10)
C8 N1 B1 122.92(10)
C1 N1 B1 126.56(10)
C8 N2 C9 118.12(10)
C9 N3 C13 119.82(11)
C9 N3 B1 123.93(10)
C13 N3 B1 116.21(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
B1 F2 1.3653(16)
B1 F1 1.3771(16)
B1 N1 1.5178(16)
B1 N3 1.5888(18)
C1 O1 1.2066(15)
C1 N1 1.4066(17)
C1 C2 1.4898(17)
C2 C3 1.3782(19)
C2 C7 1.3783(18)
C3 C4 1.385(2)
C3 H3 0.9300
C4 C5 1.378(2)
C4 H4 0.9300
C5 C6 1.384(2)
C5 H5 0.9300
C6 C7 1.3827(17)
C6 H6 0.9300
C7 C8 1.4716(16)
C8 N2 1.2886(16)
C8 N1 1.3709(15)
C9 N3 1.3561(16)
C9 N2 1.3855(16)
C9 C10 1.3912(19)
C10 C11 1.369(2)
C10 H10 0.9300
C11 C12 1.382(2)
C11 H11 0.9300
C12 C13 1.359(2)
C12 H12 0.9300
C13 N3 1.3573(16)
C13 H13 0.9300
