Structure–mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives
Krishna, Gamidi Rama; Devarapalli, Ramesh; Prusty, Rajesh; Liu, Tiandong; Fraser, Cassandra L.; Ramamurty, Upadrasta; Reddy, Chilla Malla; IUCrJ 2 (2015) 611–619; doi:10.1107/S2052252515015134

data_1542838
_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         'C16 H13 B F2 O3'
_chemical_formula_sum            'C16 H13 B F2 O3'
_chemical_formula_weight         302.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.514(7)
_cell_angle_beta                 80.766(7)
_cell_angle_gamma                69.797(8)
_cell_formula_units_Z            2
_cell_length_a                   8.0234(7)
_cell_length_b                   9.0901(8)
_cell_length_c                   10.7916(8)
_cell_measurement_reflns_used    1505
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.6150
_cell_measurement_theta_min      2.7060
_cell_volume                     712.78(11)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
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, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details
;
  1 omega   33.00   99.00   1.0000    6.4900
omega____ theta____ kappa____ phi______ frames
    -       27.5074   57.0000    0.0000 66

  2 omega   39.00  121.00   1.0000    6.4900
omega____ theta____ kappa____ phi______ frames
    -       27.5074  178.0000   30.0000 82

  3 omega  -11.00  104.00   1.0000    6.4900
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000 -150.0000 115

  4 omega  -11.00  104.00   1.0000    6.4900
omega____ theta____ kappa____ phi______ frames
    -       27.5074   57.0000  120.0000 115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0384755000
_diffrn_orient_matrix_UB_12      0.0375679000
_diffrn_orient_matrix_UB_13      -0.0593310000
_diffrn_orient_matrix_UB_21      0.0419577000
_diffrn_orient_matrix_UB_22      -0.0720217000
_diffrn_orient_matrix_UB_23      -0.0226497000
_diffrn_orient_matrix_UB_31      -0.0754455000
_diffrn_orient_matrix_UB_32      -0.0251865000
_diffrn_orient_matrix_UB_33      0.0246176000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4141
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         1.96
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86571
_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.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0566
_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/[\s^2^(Fo^2^)+(0.0420P)^2^+0.1821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                2092
_reflns_number_total             2991
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {2df490f2-8c78-45f1-bf16-0e2cc4138f7b}
_cod_data_source_file            ed5006.cif
_cod_data_source_block           bf2dbm_ome
_cod_original_cell_volume        712.79(11)
_cod_database_code               1542838
_chemical_oxdiff_formula         'C H N O B F'
_reflns_odcompleteness_completeness 98.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C2(H6), C8(H17), C5(H14), C9(H18), C6(H15), C11(H8), C15(H12), C13(H10),
 C12(H9), C14(H11)
2.b Idealised Me refined as rotating group:
 C16(H20a,H20b,H20c)
;
_olex2_submission_special_instructions 'No special instructions were received'