#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:52:11 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126437.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_7126437
loop_
_publ_author_name
'Wang, Jian-Xin'
'Yu, Yi-Shuai'
'Niu, Li-Ya'
'Zou, Bo'
'Wang, Kai'
'Yang, Qing-Zheng'
_publ_section_title
;
 A difluoroboron β-diketonate based thermometer with
 temperature-dependent emission wavelength.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6269
_journal_page_last               6272
_journal_paper_doi               10.1039/d0cc01505a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C17 H15 B F2 O3'
_chemical_formula_sum            'C17 H15 B F2 O3'
_chemical_formula_weight         316.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.782(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6754(4)
_cell_length_b                   19.1327(9)
_cell_length_c                   10.1490(5)
_cell_measurement_reflns_used    5418
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.2690
_cell_measurement_theta_min      2.6900
_cell_volume                     1453.46(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.29a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  59.00   0.50    0.68    --   17.73 -91.00 -97.00  116
  2  ω    -14.00  16.00   0.50    0.68    --  -18.52 -99.00  90.00   60
  3  ω    -69.00  28.00   0.50    0.68    --   17.73 -19.00  30.00  194
  4  ω      9.00  34.00   0.50    0.68    --  -18.52  91.00  15.00   50
  5  ω     51.00 100.00   0.50    0.68    --   17.73 178.00-120.00   98
  6  ω    -61.00 -25.00   0.50    0.68    --  -18.52  91.00  15.00   72
  7  ω    -67.00 -42.00   0.50    0.68    --  -18.52-178.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0682806000
_diffrn_orient_matrix_UB_12      0.0256998000
_diffrn_orient_matrix_UB_13      0.0146426000
_diffrn_orient_matrix_UB_21      0.0512188000
_diffrn_orient_matrix_UB_22      -0.0222324000
_diffrn_orient_matrix_UB_23      0.0497705000
_diffrn_orient_matrix_UB_31      0.0413282000
_diffrn_orient_matrix_UB_32      -0.0147906000
_diffrn_orient_matrix_UB_33      -0.0494061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10466
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.860
_diffrn_reflns_theta_min         2.721
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+0.3683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3003
_reflns_number_total             3829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01505a2.cif
_cod_data_source_block           100k_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7126433--7126447.cif.'
_cod_database_code               7126437
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.969
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.551
_oxdiff_exptl_absorpt_empirical_full_min 0.725
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.24809(12) 0.70295(4) 0.33804(8) 0.0256(2) Uani 1 1 d . . . . .
F2 F 0.49091(11) 0.63641(4) 0.32787(8) 0.0254(2) Uani 1 1 d . . . . .
O1 O 0.41389(13) 0.65343(5) 0.53492(9) 0.0187(2) Uani 1 1 d . . . . .
O2 O 0.23046(13) 0.58282(5) 0.35667(9) 0.0185(2) Uani 1 1 d . . . . .
O3 O -0.11639(13) 0.41214(5) 0.06102(9) 0.0218(2) Uani 1 1 d . . . . .
C1 C -0.2094(2) 0.35142(8) -0.00171(14) 0.0238(3) Uani 1 1 d . . . . .
H1A H -0.257439 0.360818 -0.097809 0.036 Uiso 1 1 calc GR . . . .
H1B H -0.307656 0.340185 0.042043 0.036 Uiso 1 1 calc GR . . . .
H1C H -0.126536 0.311825 0.007836 0.036 Uiso 1 1 calc GR . . . .
C2 C -0.04128(17) 0.40805(7) 0.19585(13) 0.0170(3) Uani 1 1 d . . . . .
C3 C -0.05572(18) 0.35069(7) 0.27725(14) 0.0176(3) Uani 1 1 d . . . . .
H3 H -0.120724 0.310418 0.239944 0.021 Uiso 1 1 calc R . . . .
C4 C 0.02642(18) 0.35315(7) 0.41413(13) 0.0181(3) Uani 1 1 d . . . . .
H4 H 0.015654 0.314299 0.470079 0.022 Uiso 1 1 calc R . . . .
C5 C 0.12354(17) 0.41110(7) 0.47038(13) 0.0172(3) Uani 1 1 d . . . . .
H5 H 0.179822 0.411784 0.563685 0.021 Uiso 1 1 calc R . . . .
C6 C 0.13766(17) 0.46859(7) 0.38805(13) 0.0147(3) Uani 1 1 d . . . . .
C7 C 0.05406(17) 0.46723(7) 0.25117(13) 0.0162(3) Uani 1 1 d . . . . .
H7 H 0.061997 0.506552 0.195642 0.019 Uiso 1 1 calc R . . . .
C8 C 0.24155(17) 0.53100(7) 0.44230(13) 0.0144(3) Uani 1 1 d . . . . .
C9 C 0.34385(17) 0.53687(7) 0.57307(13) 0.0160(3) Uani 1 1 d . . . . .
H9 H 0.358551 0.497731 0.632113 0.019 Uiso 1 1 calc R . . . .
C10 C 0.42479(17) 0.60038(7) 0.61727(13) 0.0149(3) Uani 1 1 d . . . . .
C11 C 0.52285(17) 0.61404(7) 0.75626(12) 0.0155(3) Uani 1 1 d . . . . .
C12 C 0.57190(18) 0.68255(7) 0.79519(13) 0.0183(3) Uani 1 1 d . . . . .
H12 H 0.540596 0.719533 0.731917 0.022 Uiso 1 1 calc R . . . .
C13 C 0.66600(18) 0.69705(7) 0.92554(13) 0.0189(3) Uani 1 1 d . . . . .
H13 H 0.696360 0.744042 0.950949 0.023 Uiso 1 1 calc R . . . .
C14 C 0.71666(17) 0.64365(7) 1.01978(13) 0.0176(3) Uani 1 1 d . . . . .
C15 C 0.66871(18) 0.57512(7) 0.98005(13) 0.0190(3) Uani 1 1 d . . . . .
H15 H 0.703017 0.538029 1.042652 0.023 Uiso 1 1 calc R . . . .
C16 C 0.57192(18) 0.56032(7) 0.85079(13) 0.0179(3) Uani 1 1 d . . . . .
H16 H 0.538717 0.513468 0.826245 0.021 Uiso 1 1 calc R . . . .
C17 C 0.81928(19) 0.65936(8) 1.16130(13) 0.0221(3) Uani 1 1 d . . . . .
H17A H 0.875931 0.705362 1.163139 0.033 Uiso 1 1 calc GR . . . .
H17B H 0.911335 0.623616 1.189887 0.033 Uiso 1 1 calc GR . . . .
H17C H 0.737290 0.659323 1.222863 0.033 Uiso 1 1 calc GR . . . .
B1 B 0.3467(2) 0.64529(8) 0.38744(15) 0.0172(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'
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
_geom_angle_publ_flag
C10 O1 B1 121.62(10) . . ?
C8 O2 B1 121.54(10) . . ?
C2 O3 C1 117.15(10) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C3 124.66(12) . . ?
O3 C2 C7 115.10(11) . . ?
C3 C2 C7 120.24(12) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.14(12) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.39(12) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.22(12) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C8 121.38(11) . . ?
C7 C6 C5 120.02(12) . . ?
C7 C6 C8 118.60(11) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 119.98(12) . . ?
C6 C7 H7 120.0 . . ?
O2 C8 C6 114.56(11) . . ?
O2 C8 C9 120.88(12) . . ?
C9 C8 C6 124.56(11) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.72(12) . . ?
C10 C9 H9 120.1 . . ?
O1 C10 C9 120.74(11) . . ?
O1 C10 C11 115.04(11) . . ?
C9 C10 C11 124.20(11) . . ?
C12 C11 C10 119.20(11) . . ?
C12 C11 C16 118.72(12) . . ?
C16 C11 C10 122.08(12) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.55(12) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.97(12) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 118.29(12) . . ?
C13 C14 C17 120.98(12) . . ?
C15 C14 C17 120.73(12) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.11(12) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.36(12) . . ?
C15 C16 H16 119.8 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F1 B1 F2 111.70(11) . . ?
F1 B1 O1 109.06(11) . . ?
F1 B1 O2 108.34(11) . . ?
F2 B1 O1 108.73(11) . . ?
F2 B1 O2 108.12(11) . . ?
O1 B1 O2 110.91(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.3685(16) . ?
F2 B1 1.3843(17) . ?
O1 C10 1.3058(15) . ?
O1 B1 1.4796(17) . ?
O2 C8 1.3088(15) . ?
O2 B1 1.4826(17) . ?
O3 C1 1.4364(16) . ?
O3 C2 1.3645(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.3926(19) . ?
C2 C7 1.3968(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3936(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3866(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3999(18) . ?
C6 C7 1.3956(17) . ?
C6 C8 1.4734(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.3890(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.3930(18) . ?
C10 C11 1.4679(17) . ?
C11 C12 1.3965(18) . ?
C11 C16 1.3995(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.3878(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.3949(18) . ?
C14 C15 1.3970(19) . ?
C14 C17 1.5077(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3863(18) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C10 C11 C12 9.52(17) . . . . ?
O1 C10 C11 C16 -169.28(12) . . . . ?
O2 C8 C9 C10 4.96(19) . . . . ?
O3 C2 C3 C4 -179.58(12) . . . . ?
O3 C2 C7 C6 -179.50(11) . . . . ?
C1 O3 C2 C3 -3.13(19) . . . . ?
C1 O3 C2 C7 177.42(11) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C3 C2 C7 C6 1.02(19) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C4 C5 C6 C7 0.21(19) . . . . ?
C4 C5 C6 C8 -179.04(12) . . . . ?
C5 C6 C7 C2 -1.05(19) . . . . ?
C5 C6 C8 O2 -174.49(11) . . . . ?
C5 C6 C8 C9 5.1(2) . . . . ?
C6 C8 C9 C10 -174.65(12) . . . . ?
C7 C2 C3 C4 -0.2(2) . . . . ?
C7 C6 C8 O2 6.25(17) . . . . ?
C7 C6 C8 C9 -174.11(12) . . . . ?
C8 O2 B1 F1 -142.15(11) . . . . ?
C8 O2 B1 F2 96.63(13) . . . . ?
C8 O2 B1 O1 -22.49(17) . . . . ?
C8 C6 C7 C2 178.23(11) . . . . ?
C8 C9 C10 O1 -3.82(19) . . . . ?
C8 C9 C10 C11 174.65(12) . . . . ?
C9 C10 C11 C12 -169.04(12) . . . . ?
C9 C10 C11 C16 12.2(2) . . . . ?
C10 O1 B1 F1 142.89(12) . . . . ?
C10 O1 B1 F2 -95.09(14) . . . . ?
C10 O1 B1 O2 23.66(17) . . . . ?
C10 C11 C12 C13 -179.45(12) . . . . ?
C10 C11 C16 C15 178.24(12) . . . . ?
C11 C12 C13 C14 1.2(2) . . . . ?
C12 C11 C16 C15 -0.6(2) . . . . ?
C12 C13 C14 C15 -0.6(2) . . . . ?
C12 C13 C14 C17 179.85(13) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
C14 C15 C16 C11 1.2(2) . . . . ?
C16 C11 C12 C13 -0.6(2) . . . . ?
C17 C14 C15 C16 178.97(13) . . . . ?
B1 O1 C10 C9 -11.78(18) . . . . ?
B1 O1 C10 C11 169.62(11) . . . . ?
B1 O2 C8 C6 -170.85(11) . . . . ?
B1 O2 C8 C9 9.50(18) . . . . ?
