Multistimuli-responsive multicolor solid-state luminescence tuned by NH-dependent switchable hydrogen bonds.
Zhang, Rui; He, Li-Hua; Liu, Sui-Jun; Liao, Jin-Sheng; Wen, He-Rui; Chen, Jing-Lin; Zhao, Feng; Dalton transactions (Cambridge, England : 2003) 53 (2023) 339–345; doi:10.1039/d3dt03124a

data_7714534
_publ_section_title
;
 Multistimuli-responsive multicolor solid-state luminescence tuned by
 NH-dependent switchable hydrogen bonds.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              339
_journal_page_last               345
_journal_paper_doi               10.1039/d3dt03124a
_journal_volume                  53
_journal_year                    2023
_chemical_formula_moiety
'C68 H68 Cu2 N12 P4, 2(Cl O4), 2(C2 H6 O S), 2(H2 O)'
_chemical_formula_sum            'C72 H84 Cl2 Cu2 N12 O12 P4 S2'
_chemical_formula_weight         1695.567
_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_Int_Tables_number      2
_atom_sites_solution_primary     heavy
_audit_creation_date             2023-07-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-08-05 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                72.881(2)
_cell_angle_beta                 65.962(2)
_cell_angle_gamma                67.540(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8780(8)
_cell_length_b                   13.4796(8)
_cell_length_c                   13.8931(8)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      27.503
_cell_measurement_theta_min      2.814
_cell_volume                     2007.8(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.9934
_diffrn_reflns_Laue_measured_fraction_max 0.9920
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30235
_diffrn_reflns_point_group_measured_fraction_full 0.9934
_diffrn_reflns_point_group_measured_fraction_max 0.9920
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.07
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_correction_T_min  0.7736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             882.007
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.1319
_refine_diff_density_min         -0.8263
_refine_diff_density_rms         0.0798
_refine_ls_d_res_high            0.7685
_refine_ls_d_res_low             6.6383
_refine_ls_goodness_of_fit_ref   1.0577
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9183
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.0515
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.4627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7129
_reflns_number_total             9183
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt03124a2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7714531--7714534.cif.'
_cod_database_code               7714534
_olex2_refinement_description
;
1. Restrained distances
 C19-C32 = C32-C9
 1.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C9, C15, C19, C29, C31, C32, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C15)=Sof(H15a)=Sof(H15b)=Sof(H15c)=Sof(C29)=Sof(H29a)=Sof(H29b)=Sof(H29c)=
 Sof(C31)=Sof(H31a)=Sof(H31b)=Sof(H31c)=1-FVAR(1)
 Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=
 Sof(C37)=Sof(H37a)=Sof(H37b)=Sof(H37c)=FVAR(1)
5.a Riding coordinates:
 O5(H5a,H5b)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), C1(H1), C2(H2), C3(H3a), C4(H4), C6(H6a), C7(H7), C10(H10),
 C11(H11), C12(H12), C14(H14), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C36(H36), C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C15(H15a,H15b,H15c), C19(H19a,H19b,H19c), C29(H29a,H29b,
 H29c), C31(H31a,H31b,H31c), C37(H37a,H37b,H37c), C17(H17a,H17b,H17c), C35(H35a,
 H35b,H35c)
;
_olex2_submission_special_instructions 'No special instructions were received'