High contrast stimuli-responsive luminescence switching of pyrene-1-carboxylic esters triggered by a crystal-to-crystal transition
Kong, Qunshou; Zhuang, Weihua; Li, Gaocan; Xu, Yangyang; Jiang, Qing; Wang, Yunbing; New J. Chem. 41 (2017) 13784–13791; doi:10.1039/C7NJ03014B

data_7056657
_publ_section_title
;
 High contrast stimuli-responsive luminescence switching of
 pyrene-1-carboxylic esters triggered by a crystal-to-crystal transition
;
_journal_issue                   22
_journal_name_full               'New J. Chem.'
_journal_page_first              13784
_journal_page_last               13791
_journal_paper_doi               10.1039/C7NJ03014B
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C24 H16 O2'
_chemical_formula_sum            'C24 H16 O2'
_chemical_formula_weight         336.37
_chemical_name_systematic        1
_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     direct
_audit_creation_date             2016-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-05-18 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.894(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9965(6)
_cell_length_b                   11.8076(8)
_cell_length_c                   13.2007(7)
_cell_measurement_reflns_used    3826
_cell_measurement_temperature    295.2(3)
_cell_measurement_theta_max      72.1320
_cell_measurement_theta_min      5.0220
_cell_volume                     1711.82(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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      air
_diffrn_ambient_temperature      295.2(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
  1 omega  -33.00   55.00   1.0000    2.2600
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -38.0000  -90.0000 88

  2 omega   23.00   89.00   1.0000    2.2600
omega____ theta____ kappa____ phi______ frames
    -       36.0421 -125.0000    0.0000 66

  3 omega    9.00  104.00   1.0000    2.2600
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000   90.0000 95

  4 omega   19.00  103.00   1.0000    2.2600
omega____ theta____ kappa____ phi______ frames
    -       36.0421   57.0000   30.0000 84

  5 omega  -33.00   55.00   1.0000    2.2600
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -38.0000 -180.0000 88

  6 omega   40.00  135.00   1.0000    9.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 95

  7 omega   81.00  176.00   1.0000    9.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 95

  8 omega  100.00  178.00   1.0000    9.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 78

  9 omega   39.00  109.00   1.0000    9.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

 10 omega   38.00   91.00   1.0000    9.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

 11 omega   40.00   98.00   1.0000    9.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

 12 omega   39.00  109.00   1.0000    9.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 70

 13 omega   90.00  175.00   1.0000    9.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 85

 14 omega   57.00  150.00   1.0000    9.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -60.0000 93

 15 omega   19.00   88.00   1.0000    2.2600
omega____ theta____ kappa____ phi______ frames
    -       36.0421   57.0000 -150.0000 69

 16 omega   17.00  105.00   1.0000    2.2600
omega____ theta____ kappa____ phi______ frames
    -       36.0421   38.0000  -60.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0639372000
_diffrn_orient_matrix_UB_12      -0.0944809000
_diffrn_orient_matrix_UB_13      -0.0631985000
_diffrn_orient_matrix_UB_21      -0.1033439000
_diffrn_orient_matrix_UB_22      0.0826539000
_diffrn_orient_matrix_UB_23      -0.0322176000
_diffrn_orient_matrix_UB_31      0.0702582000
_diffrn_orient_matrix_UB_32      0.0355844000
_diffrn_orient_matrix_UB_33      -0.0927602000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9414
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.124
_diffrn_reflns_theta_min         5.028
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0930P)^2^+0.2370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2590
_reflns_number_total             3346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03014b2.cif
_cod_data_source_block           sczx-lgc-126
_cod_database_code               7056657
_reflns_odcompleteness_completeness 99.84
_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
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q)
;
_shelx_res_checksum              13084
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-07-28
_olex2_submission_special_instructions 'No special instructions were received'