Modulation of emission properties of phosphine-sulfonate ligand containing copper complexes: playing with solvato-, thermo-, and mechanochromism.
Vacher, Antoine; Amar, Anissa; Camerel, Franck; Molard, Yann; Latouche, Camille; Roisnel, Thierry; Dorcet, Vincent; Boucekkine, Abdou; Akdas-Kiliç, Huriye; Achard, Mathieu; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2128–2134; doi:10.1039/c8dt04502j

data_7048603
_publ_section_title
;
 Modulation of emission properties of phosphine-sulfonate ligand
 containing copper complexes: playing with solvato-, thermo-, and
 mechanochromism.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2128
_journal_page_last               2134
_journal_paper_doi               10.1039/c8dt04502j
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H28 Cu K O6 P2 S2'
_chemical_formula_sum            'C36 H28 Cu K O6 P2 S2'
_chemical_formula_weight         785.28
_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   geom
_audit_update_record
;
2017-02-17 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                87.0640(10)
_cell_angle_beta                 86.3820(10)
_cell_angle_gamma                86.7850(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3800(4)
_cell_length_b                   11.5408(4)
_cell_length_c                   14.0557(4)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.38
_cell_measurement_wavelength     0.71073
_cell_volume                     1675.86(10)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_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  0.0255
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.057
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.811
_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    1.556
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+1.0890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                6806
_reflns_number_total             7559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04502j2.cif
_cod_data_source_block           MACUKI2
_cod_depositor_comments
'Adding full bibliography for 7048602--7048607.cif.'
_cod_database_code               7048603
_shelx_res_checksum              17102