Reversible mechanochromic and thermochromic luminescent switching via the hydrogen-bond-directed assemblies in a zinc coordination complex
Zou, Rui; Zhang, Jie; Hu, Shu-Zhi; Hu, Fei; Zhang, Haoyu; Fu, Zhiyong; CrystEngComm  (2017) –; doi:10.1039/C7CE01511A

data_7229269
_publ_section_title
;
 Reversible mechanochromic and thermochromic luminescent switching via the
 hydrogen-bond-directed assemblies in a zinc coordination complex
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01511A
_journal_year                    2017
_chemical_formula_moiety         'C28 H18 N4 O4 Zn, 2(H2 O), H1.54 O0.54'
_chemical_formula_sum            'C28 H23.07 N4 O6.53 Zn'
_chemical_formula_weight         585.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-07-18 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                80.673(8)
_cell_angle_beta                 89.866(6)
_cell_angle_gamma                70.745(9)
_cell_formula_units_Z            2
_cell_length_a                   8.7484(7)
_cell_length_b                   10.2091(13)
_cell_length_c                   14.7961(11)
_cell_measurement_reflns_used    4088
_cell_measurement_temperature    173(10)
_cell_measurement_theta_max      28.2730
_cell_measurement_theta_min      3.6890
_cell_volume                     1229.2(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8171
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.753
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55644
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             603
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4342
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0552P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3576
_reflns_number_total             4342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01511a2.cif
_cod_data_source_block           1
_cod_database_code               7229269
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H3WB-H3WA
 1.388 with sigma of 0.001
 O3W-H3WB
 0.85 with sigma of 0.001
 H2WB-O2W
 0.85 with sigma of 0.02
 H2WA-H2WB
 1.388 with sigma of 0.02
3. Others
 Fixed Sof: O3W(0.537) H3WA(0.537)
4.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA), O3W(H3WA)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C26(H26)
;
_shelx_res_checksum              40619
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'