Charge transfer complexes as colour changing and disappearing–reappearing colour materials
Sharada, Durgam; Saha, Arijit; Saha, Binoy K.; New Journal of Chemistry 43 (2019) 7562–; doi:10.1039/C9NJ00823C

data_7058327
_publ_section_title
;
 Charge transfer complexes as colour changing and
 disappearing--reappearing colour materials
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7562
_journal_paper_doi               10.1039/C9NJ00823C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C6 F4 O2, C10 H14'
_chemical_formula_sum            'C16 H14 F4 O2'
_chemical_formula_weight         314.27
_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     direct
_audit_creation_date             2019-02-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-02-09 deposited with the CCDC.    2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                110.856(9)
_cell_angle_beta                 105.889(8)
_cell_angle_gamma                96.533(8)
_cell_formula_units_Z            1
_cell_length_a                   6.6907(6)
_cell_length_b                   6.9985(7)
_cell_length_c                   8.7933(8)
_cell_measurement_reflns_used    1325
_cell_measurement_temperature    262(2)
_cell_measurement_theta_max      29.1567
_cell_measurement_theta_min      3.2137
_cell_volume                     359.70(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      262(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details
;
  1 omega  -13.00   20.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9491  -99.0000  -90.0000 33

  2 omega  -25.00    0.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9491  -99.0000  150.0000 25

  3 omega  -83.00  -36.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9491 -178.0000    0.0000 47

  4 omega   -2.00   88.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6835   57.0000   60.0000 90

  5 omega  -50.00   47.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6835  -77.0000 -180.0000 97

  6 omega   -4.00   91.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6835   37.0000  -30.0000 95

  7 omega  -93.00  -35.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9491 -178.0000 -150.0000 58

  8 omega  -24.00   68.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6835   19.0000 -120.0000 92
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0636895000
_diffrn_orient_matrix_UB_12      -0.0549904000
_diffrn_orient_matrix_UB_13      -0.0884944000
_diffrn_orient_matrix_UB_21      0.0290864000
_diffrn_orient_matrix_UB_22      0.0904069000
_diffrn_orient_matrix_UB_23      -0.0152836000
_diffrn_orient_matrix_UB_31      0.0892039000
_diffrn_orient_matrix_UB_32      -0.0354021000
_diffrn_orient_matrix_UB_33      -0.0187229000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.221
_diffrn_reflns_theta_min         3.220
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             162
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.043
_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     101
_refine_ls_number_reflns         1672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1089
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0456P)^2^+0.0919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1320
_reflns_number_total             1672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00823c2.cif
_cod_data_source_block           DR-TF
_cod_depositor_comments
'Adding full bibliography for 7058327--7058331.cif.'
_cod_database_code               7058327
_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:
 C5(H5)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;