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_4518232
_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         'C80 H75 Ag2 N6 O6, C Cl2, C2 H3 N'
_chemical_formula_sum            'C83 H78 Ag2 Cl2 N7 O6'
_chemical_formula_weight         1556.17
_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             2018-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                75.909(4)
_cell_angle_beta                 71.454(4)
_cell_angle_gamma                87.961(4)
_cell_formula_units_Z            2
_cell_length_a                   14.7868(7)
_cell_length_b                   14.8610(6)
_cell_length_c                   18.1967(9)
_cell_measurement_reflns_used    17724
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.4480
_cell_measurement_theta_min      2.1440
_cell_volume                     3673.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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 0.898
_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    -16.00 111.00   1.00    8.06    --   26.72  77.00 150.00  127
  2  \w    -16.00 111.00   1.00    8.06    --   26.72  77.00  30.00  127
  3  \w    -16.00 111.00   1.00    8.06    --   26.72  77.00 -90.00  127
  4  \w   -119.00 -55.00   1.00    8.06    --  -23.50 178.00-120.00   64
  5  \w     35.00 121.00   1.00    8.06    --   26.72 178.00  30.00   86
  6  \w    -49.00  65.00   1.00    8.06    --   26.72 -57.00  30.00  114
  7  \w    -60.00  -3.00   1.00    8.06    --   26.72 -19.00 150.00   57
  8  \w     35.00 121.00   1.00    8.06    --   26.72 178.00 -90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0281115000
_diffrn_orient_matrix_UB_12      0.0155615000
_diffrn_orient_matrix_UB_13      0.0200164000
_diffrn_orient_matrix_UB_21      0.0388185000
_diffrn_orient_matrix_UB_22      -0.0250014000
_diffrn_orient_matrix_UB_23      -0.0184383000
_diffrn_orient_matrix_UB_31      0.0163743000
_diffrn_orient_matrix_UB_32      0.0394888000
_diffrn_orient_matrix_UB_33      -0.0325229000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41483
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.725
_diffrn_reflns_theta_min         1.624
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             3605
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.467
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         15489
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+24.8135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13025
_reflns_number_total             15489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c17513_si_003.cif
_cod_data_source_block           dhp2py-ag
_cod_database_code               4518232
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O Ag'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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. Restrained distances
 C02L-C02O
 1.5 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00P(H00P), C00R(H00R), C00S(H00S), C00Y(H00Y), C012(H012),
 C013(H013), C015(H015), C017(H017), C018(H018), C019(H019), C01C(H01C),
 C01E(H01E), C01G(H01G), C01H(H01H), C01J(H01J), C01M(H01M), C01P(H01P),
 C01R(H01R), C01T(H01T), C01W(H01W), C01Y(H01Y), C023(H023), C027(H027),
 C029(H029), C02B(H02S), C02F(H02W)
3.b Idealised Me refined as rotating group:
 C01U(H01A,H01B,H01D), C01X(H01F,H01I,H01K), C01Z(H01L,H01N,H01O), C022(H02A,
 H02B,H02C), C024(H02D,H02E,H02F), C025(H02G,H02H,H02I), C026(H02J,H02K,H02L),
 C028(H02M,H02N,H02O), C02A(H02P,H02Q,H02R), C02D(H02T,H02U,H02V), C02G(H02X,
 H02Y,H), C02H(H02Z,HA,HB), C02I(H02,HC,HD), C02K(H0AA,HE,HF), C02M(H1AA,HG,HH),
  C02O(H2AA,HI,HJ), C1(H1A,H1B,H1C)
;
_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 1.880
_oxdiff_exptl_absorpt_empirical_full_min 0.488