Reversible luminescence tuning behavior in a thermal-stimuli-responsive anthracene-based coordination polymer
Li, Yanli; Li, Huijun; Liu, Yicheng; Xu, Zhouqing; CrystEngComm  (2022) –; doi:10.1039/D2CE00496H

data_7245094
_publ_section_title
;
 Reversible luminescence tuning behavior in a thermal-stimuli-responsive
 anthracene-based coordination polymer
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00496H
_journal_year                    2022
_chemical_formula_moiety         'C59 H43 N O11 Zn2, C3 H7 N O'
_chemical_formula_sum            'C62 H50 N2 O12 Zn2'
_chemical_formula_weight         1145.78
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-09-28
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_audit_update_record
;
2021-10-13 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.957(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9085(3)
_cell_length_b                   11.5933(6)
_cell_length_c                   32.6997(9)
_cell_measurement_reflns_used    9186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7270
_cell_measurement_theta_min      3.8050
_cell_volume                     5260.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    -21.00   5.00   1.00    7.50    --  -13.49 -38.00 150.00   26
  2  \w    -51.00  63.00   1.00    7.50    --   14.89   0.00-180.00  114
  3  \w    -39.00  38.00   1.00    7.50    --   14.89 -77.00 -30.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0157279000
_diffrn_orient_matrix_UB_12      0.0278469000
_diffrn_orient_matrix_UB_13      -0.0176590000
_diffrn_orient_matrix_UB_21      0.0302576000
_diffrn_orient_matrix_UB_22      -0.0476610000
_diffrn_orient_matrix_UB_23      -0.0035969000
_diffrn_orient_matrix_UB_31      -0.0380827000
_diffrn_orient_matrix_UB_32      -0.0263852000
_diffrn_orient_matrix_UB_33      -0.0121650000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21639
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.269
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.061
_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     707
_refine_ls_number_reflns         9251
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0451P)^2^+2.6869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7091
_reflns_number_total             9251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00496h5.cif
_cod_data_source_block           3333
_cod_database_code               7245094
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C1O1N1
_shelx_estimated_absorpt_t_max   0.843
_shelx_estimated_absorpt_t_min   0.792
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C61) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O9(H9A,H9B), O11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C23(H23), C24(H24), C33(H33), C4(H4), C44(H44), C5(H5), C13(H13),
 C11(H11), C25(H25), C32(H32), C17(H17), C3(H3), C26(H26), C38(H38), C6(H6),
 C41(H41), C20(H20), C47(H47), C34(H34), C40(H40), C19(H19), C46(H46), C45(H45),
  C10(H10), C12(H12), C53(H53), C18(H18), C39(H39), C52(H52), C51(H51),
 C54(H54), C57(H57), C60(H60)
3.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C)
;
_shelx_res_checksum              47521
_shelx_hkl_checksum              52562
_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 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.821