Light-Gated Modulation of Electronic Mobility of a Dihydropyrene-Based Photochromic Coordination Polymer
Ghosh, Sanjib; Hossain, Munshi Sahid; Chatterjee, Sheelbhadra; Rahaman, Sk. Atiur; Bandyopadhyay, Subhajit; ACS Applied Materials & Interfaces  (2020) –; doi:10.1021/acsami.0c17513

data_4518233
_publ_section_title
;
 Light-Gated Modulation of Electronic Mobility of a Dihydropyrene-Based
 Photochromic Coordination Polymer
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.0c17513
_journal_year                    2020
_chemical_formula_moiety         '2(C20 H19 N)'
_chemical_formula_sum            'C40 H39 N2'
_chemical_formula_weight         547.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                98.437(6)
_cell_angle_beta                 91.106(7)
_cell_angle_gamma                90.596(6)
_cell_formula_units_Z            2
_cell_length_a                   6.3632(5)
_cell_length_b                   13.9288(9)
_cell_length_c                   17.5290(16)
_cell_measurement_reflns_used    4476
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.1460
_cell_measurement_theta_min      2.4850
_cell_volume                     1536.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details
;
  1 omega   57.00  120.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       26.0811  178.0000  150.0000 63

  2 omega  -50.00   64.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       26.0811  -57.0000  120.0000 114

  3 omega   57.00  120.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       26.0811  178.0000 -120.0000 63

  4 omega  -50.00   64.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       26.0811  -57.0000 -150.0000 114

  5 omega  -12.00  102.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       26.0811   57.0000   30.0000 114

  6 omega  100.00  152.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       67.0406  111.0000   90.0000 52

  7 omega   24.00  152.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   77.0000  150.0000 128

  8 omega   20.00  147.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   45.0000  -60.0000 127

  9 omega   30.00  144.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   61.0000   90.0000 114

 10 omega   30.00  144.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   61.0000 -150.0000 114

 11 omega  100.00  152.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       67.0406  111.0000   60.0000 52

 12 omega   -4.00  108.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       67.0406  -94.0000    0.0000 112

 13 omega   30.00  144.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   61.0000   30.0000 114

 14 omega  100.00  152.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       67.0406  111.0000    0.0000 52

 15 omega   12.00  116.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       67.0406 -111.0000  150.0000 104

 16 omega   21.00  113.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  150.0000 92

 17 omega   23.00  151.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 128

 18 omega   65.00  178.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 113

 19 omega   65.00  178.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 113

 20 omega   69.00  178.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000    0.0000 109

 21 omega   26.00  120.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -122.0000 -111.3683 94

 22 omega   23.00  151.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 128

 23 omega  101.00  174.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000 -120.0000 73

 24 omega   35.00  110.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   60.0000 75

 25 omega   75.00  129.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   43.0000  -30.0000 54

 26 omega   66.00  172.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 106

 27 omega   82.00  109.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000   30.0000 27

 28 omega  122.00  149.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  -90.0000 27

 29 omega  102.00  177.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  -60.0000 75

 30 omega   81.00  113.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -60.0000 32

 31 omega   31.00   58.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -60.0000 27

 32 omega   87.00  114.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  -90.0000 27

 33 omega  122.00  149.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000   30.0000 27

 34 omega   41.00   98.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000 -120.0000 57

 35 omega  142.00  175.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   43.0000  -30.0000 33

 36 omega  114.00  153.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -85.0000  -42.8356 39

 37 omega   21.00  100.00   1.0000   17.8350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -85.0000  -42.8356 79
;
_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      0.0112638000
_diffrn_orient_matrix_UB_12      0.0849277000
_diffrn_orient_matrix_UB_13      0.0670633000
_diffrn_orient_matrix_UB_21      -0.2125394000
_diffrn_orient_matrix_UB_22      0.0368778000
_diffrn_orient_matrix_UB_23      -0.0267431000
_diffrn_orient_matrix_UB_31      -0.1155289000
_diffrn_orient_matrix_UB_32      -0.0627029000
_diffrn_orient_matrix_UB_33      0.0518152000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10017
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        66.228
_diffrn_reflns_theta_max         66.228
_diffrn_reflns_theta_min         3.794
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.1327
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3157
_refine_ls_wR_factor_ref         0.3348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3513
_reflns_number_total             4382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c17513_si_002.cif
_cod_data_source_block           dhp_py_1
_cod_database_code               4518233
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N'
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.904
_reflns_odcompleteness_completeness 97.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9703(15)
 0.0297(15)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B)
3.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00C(H00C), C00E(H00E), C00F(H00F), C00H(H00H), C00M(H00M),
 C00N(H00N), C00Q(H00Q), C00T(H00T), C00V(H00V), C00Y(H00Y), C010(H010)
3.c Idealised Me refined as rotating group:
 C00W(H00D,H00G,H00I), C00X(H00J,H00K,H00L), C011(H01M,H01N,H01O), C012(H01A,
 H01B,H01C), C013(H01D,H01E,H01F), C014(H01P,H01Q,H01R), C015(H01G,H01H,H01I),
 C016(H01J,H01K,H01L)
;
_shelx_res_checksum              16564
_shelx_hkl_checksum              66127
_olex2_date_sample_data_collection 2018-05-21
_olex2_submission_special_instructions 'No special instructions were received'