One-dimensional co-crystallized coordination polymers showing reversible mechanochromic luminescence: cation-anion interaction directed rapid self-recovery.
Yang, Yongsheng; Fang, Xiaoyu; Zhao, Si-Si; Bai, Fengyang; Zhao, Zhen; Wang, Ke-Zhi; Yan, Dongpeng; Chemical communications (Cambridge, England) 56 (2020) 5267–5270; doi:10.1039/c9cc09806b

data_7126275
_publ_section_title
;
 One-dimensional co-crystallized coordination polymers showing reversible
 mechanochromic luminescence: cation-anion interaction directed rapid
 self-recovery.
;
_journal_issue                   39
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5267
_journal_page_last               5270
_journal_paper_doi               10.1039/c9cc09806b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C60 H36 Cd O8, 2(C7 H7 N2)'
_chemical_formula_sum            'C74 H50 Cd N4 O8'
_chemical_formula_weight         1235.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-08-28 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.554(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4932(11)
_cell_length_b                   13.5736(5)
_cell_length_c                   18.0604(8)
_cell_measurement_reflns_used    4249
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      3.766
_cell_volume                     5952.3(4)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11382
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77421
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                4862
_reflns_number_total             6079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc09806b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7126275--7126276.cif.'
_cod_database_code               7126275
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C11(H11), C13(H13), C33(H33), C9(H9), C4(H4), C36(H36),
 C35(H35), C31(H31), C14(H14), C34(H34), C12(H12), C7(H7), C5(H5), C19(H19),
 C24(H24), C21(H21), C22(H22), C20(H20), C29(H29), C6(H6), C26(H26), C27(H27),
 C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'