Two-photon absorption of BF2-carrying compounds: insights from theory and experiment.
Bednarska, Joanna; Zaleśny, Robert; Wielgus, Małgorzata; Jędrzejewska, Beata; Puttreddy, Rakesh; Rissanen, Kari; Bartkowiak, Wojciech; Ågren, Hans; Ośmiałowski, Borys; Physical chemistry chemical physics : PCCP 19 (2017) 5705–5708; doi:10.1039/c7cp00063d

data_7227539
_publ_section_title
;
 Two-photon absorption of BF2-carrying compounds: insights from theory and
 experiment.
;
_journal_issue                   8
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              5705
_journal_page_last               5708
_journal_paper_doi               10.1039/c7cp00063d
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C14 H12 B F2 N O2'
_chemical_formula_sum            'C14 H12 B F2 N O2'
_chemical_formula_weight         275.06
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-12-05 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.266(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2729(8)
_cell_length_b                   6.9098(4)
_cell_length_c                   23.4483(11)
_cell_measurement_reflns_used    1127
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      58.0840
_cell_measurement_theta_min      3.7470
_cell_volume                     2474.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
  1 omega -113.00  -14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8676  -57.0000 -150.0000 99

  2 omega  -49.00   34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8676   37.0000    0.0000 83

  3 omega   35.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8676  -99.0000    0.0000 35

  4 omega  -27.00   73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8676  -77.0000   90.0000 100

  5 omega    4.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8676  -99.0000    0.0000 27

  6 omega   33.00   45.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      105.6154  -77.0000    0.0000 12
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0495674000
_diffrn_orient_matrix_UB_12      -0.1042964000
_diffrn_orient_matrix_UB_13      0.0490401000
_diffrn_orient_matrix_UB_21      0.0389502000
_diffrn_orient_matrix_UB_22      0.1946057000
_diffrn_orient_matrix_UB_23      0.0200352000
_diffrn_orient_matrix_UB_31      -0.0788573000
_diffrn_orient_matrix_UB_32      0.0308735000
_diffrn_orient_matrix_UB_33      0.0390177000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4858
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.366
_diffrn_reflns_theta_min         3.771
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.1115
_exptl_crystal_size_mid          0.0929
_exptl_crystal_size_min          0.0444
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0866
_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/[\s^2^(Fo^2^)+(0.0639P)^2^+6.8209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.2377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3886
_reflns_number_total             4858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cp00063d2.cif
_cod_data_source_block           Comp3
_cod_depositor_comments
'Adding full bibliography for 7227539--7227540.cif.'
_cod_database_code               7227539
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C15 H10 N2 O1 B1 F2'
_reflns_odcompleteness_completeness 39.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.757 0.243
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C23(H23), C24(H24), C26(H26),
  C27(H27)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              33599
_olex2_submission_special_instructions 'No special instructions were received'