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_7714532
_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), 4(C H4 O)'
_chemical_formula_sum            'C72 H84 Cl2 Cu2 N12 O12 P4'
_chemical_formula_weight         1631.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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                90
_cell_angle_beta                 104.392(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8862(14)
_cell_length_b                   14.7620(15)
_cell_length_c                   20.085(2)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.773
_cell_measurement_theta_min      3.130
_cell_volume                     3988.0(7)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0474
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60587
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.693
_diffrn_reflns_theta_min         2.952
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.8914
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.848
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9222
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+5.6826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6608
_reflns_number_total             9222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03124a2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 7714531--7714534.cif.'
_cod_original_cell_volume        3987.9(7)
_cod_database_code               7714532
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 H5-O6
 2.1 with sigma of 0.02
 C36-O6
 1.45 with sigma of 0.02
2. Rigid bond restraints
 O6, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Riding coordinates:
 O6(H6A)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
4.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_shelx_res_checksum              85180
_olex2_submission_special_instructions 'No special instructions were received'