Sensitive luminescence mechanochromism and unique luminescence thermochromism tuned by bending the P–O–P skeleton in the diphosphonium/iodocuprate(i) hybrid
Yang, Zhen-Cong; Song, Kai-Yue; Zhou, Pan-Ke; Zong, Lu-Lu; Li, Hao-Hong; Chen, Zhi-Rong; Jiang, Rong; CrystEngComm  (2022) –; doi:10.1039/D2CE00408A

data_7245097
_publ_section_title
;
 Sensitive luminescence mechanochromism and unique luminescence
 thermochromism tuned by bending the P--O--P skeleton in the
 diphosphonium/iodocuprate(i) hybrid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00408A
_journal_year                    2022
_chemical_formula_moiety         'Cu4 I6, C24 H48 N6 O P2'
_chemical_formula_sum            'C24 H48 Cu4 I6 N6 O P2'
_chemical_formula_weight         1514.18
_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_creation_date             2021-12-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-01-27 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                70.945(3)
_cell_angle_beta                 79.753(3)
_cell_angle_gamma                72.218(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7863(7)
_cell_length_b                   10.7597(8)
_cell_length_c                   11.0969(8)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.40
_cell_volume                     1047.71(13)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28837
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.194
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.526
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4381
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1208 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.5879.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_description       block
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0210(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0324P)^2^+1.5107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3044
_reflns_number_total             3669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00408a2.cif
_cod_data_source_block           yzc2021060226
_cod_database_code               7245097
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.561
_shelx_estimated_absorpt_t_min   0.355
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Others
 Fixed Sof: Cu1(0.5) Cu2(0.5) Cu3(0.5) Cu4(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C11(H11A,H11B), C1(H1A,H1B), C8(H8A,H8B),
 C10(H10A,H10B), C5(H5A,H5B), C7(H7A,H7B), C4(H4A,H4B), C2(H2A,H2B), C3(H3A,
 H3B), C6(H6A,H6B)
;
_shelx_res_checksum              64361
_olex2_submission_special_instructions 'No special instructions were received'