Mechanoresponsive luminescence triggered by phase transition of a supercooled copper(I) complex.
Delafoulhouze, Jérémy; Cordier, Marie; Mevellec, Jean-Yves; Massuyeau, Florian; Hernandez, Olivier; Latouche, Camille; Perruchas, Sandrine; Chemical communications (Cambridge, England) 60 (2024) 5278–5281; doi:10.1039/d4cc00815d

data_7132980
_publ_section_title
;
 Mechanoresponsive luminescence triggered by phase transition of a
 supercooled copper(I) complex.
;
_journal_issue                   40
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5278
_journal_page_last               5281
_journal_paper_doi               10.1039/d4cc00815d
_journal_volume                  60
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C16 H36 P), Cu2 I4'
_chemical_formula_sum            'C32 H72 Cu2 I4 P2'
_chemical_formula_weight         1153.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2023-12-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                86.253(5)
_cell_angle_beta                 75.221(4)
_cell_angle_gamma                64.491(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4248(14)
_cell_length_b                   12.9746(16)
_cell_length_c                   16.828(2)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.3118
_cell_measurement_theta_min      2.1969
_cell_measurement_wavelength     0.710730
_cell_volume                     2364.3(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2023)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0173893
_diffrn_orient_matrix_UB_12      0.0296331
_diffrn_orient_matrix_UB_13      -0.0559023
_diffrn_orient_matrix_UB_21      0.0180363
_diffrn_orient_matrix_UB_22      -0.0748998
_diffrn_orient_matrix_UB_23      -0.0257311
_diffrn_orient_matrix_UB_31      -0.0886801
_diffrn_orient_matrix_UB_32      0.0287028
_diffrn_orient_matrix_UB_33      -0.0000806
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31523
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.936
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    3.596
_exptl_absorpt_correction_T_max  0.407
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8951
_refine_ls_number_restraints     659
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+7.4383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                6254
_reflns_number_total             8951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4cc00815d4.cif
_cod_data_source_block           SP5_35A1
_cod_depositor_comments          'Adding full bibliography for 7132980.cif.'
_cod_database_code               7132980
_shelx_res_checksum              65379
_shelx_hkl_checksum              61282