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_7058329
_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 H3 N3 O6, 2(C5 H7)'
_chemical_formula_sum            'C16 H17 N3 O6'
_chemical_formula_weight         347.32
_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
_atom_sites_solution_primary     iterative
_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                90
_cell_angle_beta                 94.294(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0581(5)
_cell_length_b                   10.7355(4)
_cell_length_c                   15.7163(8)
_cell_measurement_reflns_used    5803
_cell_measurement_temperature    226.00(14)
_cell_measurement_theta_max      29.0830
_cell_measurement_theta_min      3.1259
_cell_volume                     1692.26(14)
_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
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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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      226.00(14)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details
;
  1 omega  -23.00    3.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272  -57.0000  120.0000 26

  2 omega  -19.00   21.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272  -99.0000   30.0000 40

  3 omega  -42.00   53.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272   37.0000   30.0000 95

  4 omega  -23.00    3.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272  -99.0000 -120.0000 26

  5 omega  -81.00  -50.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272 -178.0000  -60.0000 31

  6 omega  -17.00   13.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272  -99.0000 -180.0000 30

  7 omega  -85.00    8.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272  -37.0000 -150.0000 93

  8 omega  -25.00   17.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272  -99.0000   90.0000 42

  9 omega   -6.00   20.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272  -99.0000 -150.0000 26

 10 omega  -25.00    1.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272  -99.0000    0.0000 26

 11 omega  -30.00    2.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272   37.0000 -150.0000 32

 12 omega    9.00   36.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272   37.0000 -150.0000 27

 13 omega  -27.00    2.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272  123.0000   70.0000 29

 14 omega  -84.00  -41.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0272  -57.0000  120.0000 43
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0311577000
_diffrn_orient_matrix_UB_12      0.0012250000
_diffrn_orient_matrix_UB_13      -0.0390216000
_diffrn_orient_matrix_UB_21      -0.0618620000
_diffrn_orient_matrix_UB_22      -0.0142399000
_diffrn_orient_matrix_UB_23      -0.0225413000
_diffrn_orient_matrix_UB_31      -0.0142398000
_diffrn_orient_matrix_UB_32      0.0645022000
_diffrn_orient_matrix_UB_33      -0.0042366000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18964
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.147
_diffrn_reflns_theta_min         3.132
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89735
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0574P)^2^+1.9058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3216
_reflns_number_total             4100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00823c2.cif
_cod_data_source_block           DR-TN
_cod_depositor_comments
'Adding full bibliography for 7058327--7058331.cif.'
_cod_original_cell_volume        1692.28(13)
_cod_database_code               7058329
_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:
 C4(H4), C6(H6), C2(H2), C7(H7), C12(H12)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;