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#$Date: 2016-03-13 15:36:43 +0200 (Sun, 13 Mar 2016) $
#$Revision: 178185 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/28/1542837.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_1542837
loop_
_publ_author_name
'Krishna, Gamidi Rama'
'Devarapalli, Ramesh'
'Prusty, Rajesh'
'Liu, Tiandong'
'Fraser, Cassandra L.'
'Ramamurty, Upadrasta'
'Reddy, Chilla Malla'
_publ_section_title
;
 Structure--mechanical property correlations in mechanochromic luminescent
 crystals of boron difluoride dibenzoylmethane derivatives
;
_journal_coeditor_code           ED5006SUP1
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_page_first              611
_journal_page_last               619
_journal_paper_doi               10.1107/S2052252515015134
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C17 H15 B F2 O4'
_chemical_formula_sum            'C17 H15 B F2 O4'
_chemical_formula_weight         332.10
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.208(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1854(15)
_cell_length_b                   7.0826(5)
_cell_length_c                   10.0747(7)
_cell_measurement_reflns_used    7514
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.565
_cell_measurement_theta_min      3.014
_cell_volume                     1496.20(18)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13225
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.94
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1263 before and 0.0401 after correction.
The Ratio of minimum to maximum transmission is 0.9314.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0139(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0327
_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)+(0.0514P)²+0.8028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                1657
_reflns_number_total             1811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ed5006.cif
_cod_data_source_block           bf2dbmome2_a
_cod_database_code               1542837
_publcif_datablock.id            {3618642e-4fb4-4839-a1fb-f63d47595a38}
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H2), C5(H3), C7(H5), C8(H6), C2(H9)
2.b Idealised Me refined as rotating group:
 C9(H7a,H7b,H7c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
B1 B 0.5000 0.06398(19) 0.2500 0.0147(3) Uani 1 d 2 S T P
C1 C 0.41783(4) 0.45810(12) 0.40667(9) 0.0133(2) Uani 1 d 1 . . .
C2 C 0.38118(4) 0.34871(13) 0.48329(10) 0.0162(2) Uani 1 d 1 . . .
H2 H 0.3836 0.2177 0.4801 0.019 Uiso 1 calc 1 R . .
C3 C 0.34166(5) 0.43343(14) 0.56332(10) 0.0184(2) Uani 1 d 1 . . .
H3 H 0.3176 0.3595 0.6137 0.022 Uiso 1 calc 1 R . .
C4 C 0.33771(4) 0.63041(14) 0.56867(9) 0.0157(2) Uani 1 d 1 . . .
C5 C 0.37337(4) 0.74130(14) 0.49256(10) 0.0173(2) Uani 1 d 1 . . .
H5 H 0.3706 0.8722 0.4953 0.021 Uiso 1 calc 1 R . .
C6 C 0.41314(4) 0.65471(13) 0.41262(10) 0.0168(2) Uani 1 d 1 . . .
H6 H 0.4371 0.7288 0.3621 0.020 Uiso 1 calc 1 R . .
C7 C 0.29790(5) 0.90162(15) 0.67053(11) 0.0239(2) Uani 1 d 1 . . .
H7A H 0.3402 0.9429 0.7057 0.036 Uiso 1 calc 1 GR . .
H7B H 0.2691 0.9333 0.7326 0.036 Uiso 1 calc 1 GR . .
H7C H 0.2844 0.9630 0.5863 0.036 Uiso 1 calc 1 GR . .
C8 C 0.46058(4) 0.36583(13) 0.32466(9) 0.0128(2) Uani 1 d 1 . . .
C9 C 0.5000 0.46405(18) 0.2500 0.0150(3) Uani 1 d 2 S T P
H9 H 0.5000 0.5954 0.2500 0.018 Uiso 1 calc 2 RS T P
F1 F 0.53917(3) -0.04842(8) 0.33814(6) 0.02054(18) Uani 1 d 1 . . .
O1 O 0.45954(3) 0.18135(9) 0.32582(7) 0.01788(19) Uani 1 d 1 . . .
O2 O 0.29794(3) 0.70101(10) 0.65105(8) 0.0219(2) Uani 1 d 1 . . .
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'
F F 0.0171 0.0103 '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'
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
F1 B1 F1 109.45(11) 2_655 .
F1 B1 O1 108.47(4) . 2_655
F1 B1 O1 108.46(4) 2_655 .
F1 B1 O1 109.34(4) 2_655 2_655
F1 B1 O1 109.34(4) . .
O1 B1 O1 111.76(10) 2_655 .
C2 C1 C8 119.95(8) . .
C6 C1 C2 118.55(8) . .
C6 C1 C8 121.49(8) . .
C3 C2 C1 120.72(9) . .
C2 C3 C4 120.05(8) . .
C5 C4 C3 120.06(8) . .
O2 C4 C3 115.85(8) . .
O2 C4 C5 124.10(9) . .
C6 C5 C4 119.46(9) . .
C5 C6 C1 121.17(8) . .
C9 C8 C1 123.41(9) . .
O1 C8 C1 115.38(8) . .
O1 C8 C9 121.21(8) . .
C8 C9 C8 119.84(11) . 2_655
C8 O1 B1 122.99(7) . .
C4 O2 C7 117.41(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F1 1.3786(10) 2_655
B1 F1 1.3786(10) .
B1 O1 1.4819(10) 2_655
B1 O1 1.4819(10) .
C1 C2 1.4038(12) .
C1 C6 1.3979(12) .
C1 C8 1.4641(12) .
C2 C3 1.3797(13) .
C3 C4 1.3991(13) .
C4 C5 1.3931(13) .
C4 O2 1.3596(11) .
C5 C6 1.3887(13) .
C7 O2 1.4343(12) .
C8 C9 1.3880(11) .
C8 O1 1.3068(11) .
C9 C8 1.3880(11) 2_655
