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_7245095
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2021-10-22 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.6700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8555(3)
_cell_length_b                   11.5530(3)
_cell_length_c                   32.4314(8)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.30
_cell_volume                     5180.7(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            48711
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         2.166
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0579 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.9241.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         11806
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+7.8047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8996
_reflns_number_total             11806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00496h5.cif
_cod_data_source_block           1
_cod_database_code               7245095
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.826
_shelx_estimated_absorpt_t_min   0.803
_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. Restrained distances
 Zn1-H12A \\sim Zn1-H12B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C61) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Free rotating group:
 O12(H12A,H12B)
4.b Rotating group:
 O9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C26(H26), C42(H42), C44(H44), C46(H46), C54(H54),
 C58(H58), C60(H60), C31(H31), C2(H2), C33(H33), C9(H9), C37(H37), C19(H19),
 C39(H39), C5(H5), C41(H41), C21(H21), C43(H43), C11(H11), C45(H45), C23(H23),
 C47(H47), C3(H3), C49(H49), C25(H25), C51(H51), C13(H13), C53(H53), C27(H27),
 C55(H55), C7(H7), C57(H57)
4.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C59(H59A,H59B,H59C), C15(H15A,H15B,H15C), C61(H61A,H61B,
 H61C)
;
_shelx_res_checksum              96491
_shelx_hkl_checksum              52471
_olex2_submission_special_instructions 'No special instructions were received'