Multicolored electrochromic and electrofluorochromic materials containing triphenylamine and benzoates
Zhang, Wei-jing; Lin, Xin-cen; Li, Feng; Huang, Zhen-jie; Gong, Cheng-bin; Tang, Qian; New Journal of Chemistry 44 (2020) 16412–16420; doi:10.1039/D0NJ03666H

data_7059988
_publ_section_title
;
 Multicolored electrochromic and electrofluorochromic materials containing
 triphenylamine and benzoates
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16412
_journal_page_last               16420
_journal_paper_doi               10.1039/D0NJ03666H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C33 H33 N O6'
_chemical_formula_sum            'C33 H33 N O6'
_chemical_formula_weight         539.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2019-08-24 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.68995(14)
_cell_length_b                   13.39392(17)
_cell_length_c                   31.9706(4)
_cell_measurement_reflns_used    11600
_cell_measurement_temperature    291.49(10)
_cell_measurement_theta_max      72.7400
_cell_measurement_theta_min      4.1150
_cell_volume                     5862.20(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_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      air
_diffrn_ambient_temperature      291.49(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -105.00 -10.00   1.00    1.61    --  -37.03 -77.00-120.00   95
  2  \w    -54.00  30.00   1.00    1.61    --  -37.03  57.00   0.00   84
  3  \w   -105.00 -10.00   1.00    1.61    --  -37.03 -77.00  30.00   95
  4  \w      1.00  76.00   1.00    1.61    --   37.03 -99.00  60.00   75
  5  \w     20.00 104.00   1.00    1.61    --   37.03  57.00  30.00   84
  6  \w     24.00  91.00   1.00    1.61    --   37.03-126.00-180.00   67
  7  \w     44.00 129.00   1.00    6.46    --  110.47 -61.00  30.00   85
  8  \w     41.00 109.00   1.00    6.46    --  110.47 -95.00-120.00   68
  9  \w    101.00 178.00   1.00    6.46    --  110.47 112.00 -30.00   77
 10  \w     41.00 109.00   1.00    6.46    --  110.47 -95.00 -30.00   68
 11  \w     89.00 178.00   1.00    6.46    --  110.47  30.00 -60.00   89
 12  \w   -105.00 -14.00   1.00    1.61    --  -37.03 -77.00 120.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0204914000
_diffrn_orient_matrix_UB_12      0.1128156000
_diffrn_orient_matrix_UB_13      0.0033947000
_diffrn_orient_matrix_UB_21      -0.0596463000
_diffrn_orient_matrix_UB_22      0.0042850000
_diffrn_orient_matrix_UB_23      0.0408194000
_diffrn_orient_matrix_UB_31      0.0932478000
_diffrn_orient_matrix_UB_32      -0.0220262000
_diffrn_orient_matrix_UB_33      0.0253434000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.997
_diffrn_reflns_theta_min         4.252
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       plate
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.7872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4902
_reflns_number_total             5766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03666h2.cif
_cod_data_source_block           gcb01209
_cod_depositor_comments          'Adding full bibliography for 7059988.cif.'
_cod_original_cell_volume        5862.19(12)
_cod_database_code               7059988
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C1 H1 N1 O1'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C19(H19A,H19B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17),
 C24(H24), C25(H25), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C21(H21A,H21B,H21C), C32(H32A,H32B,H32C)
;
_olex2_date_sample_data_collection 2018-12-09
_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 1.655
_oxdiff_exptl_absorpt_empirical_full_min 0.560