Brightly emissive octahedral Cu<sub>4</sub>X<sub>4</sub> clusters showing polymorphic-dependent and mechanochromic phosphorescence.
Baranov, Andrey Yu; Doronina, Evgeniya P.; Bagryanskaya, Irina Yu; Metlina, Daria A.; Rakhmanova, Mariana I.; Taydakov, Ilya V.; Artem'ev, Alexander V.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7014–7022; doi:10.1039/d5dt00103j

data_7718414
_publ_section_title
;
 Brightly emissive octahedral Cu<sub>4</sub>X<sub>4</sub> clusters showing
 polymorphic-dependent and mechanochromic phosphorescence.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7014
_journal_page_last               7022
_journal_paper_doi               10.1039/d5dt00103j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C26 H44 Br4 Cu4 N2 P2'
_chemical_formula_sum            'C26 H44 Br4 Cu4 N2 P2'
_chemical_formula_weight         1020.37
_chemical_name_systematic
;
 copper bromide complex with bis(t-butyl)(2-pyridyl)phosphine (polymorph 1)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-01-14 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9641(3)
_cell_length_b                   17.0775(6)
_cell_length_c                   20.2829(7)
_cell_measurement_reflns_used    5940
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.57
_cell_volume                     3451.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0672
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         3.104
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    7.175
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0334P)^2^+4.5694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2768
_reflns_number_total             3958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00103j2.cif
_cod_data_source_block           2b_mra4
_cod_depositor_comments
'Adding full bibliography for 7718408--7718415.cif.'
_cod_database_code               7718414
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.161
_shelx_estimated_absorpt_t_max   0.534
_shelx_res_checksum              51459
_shelx_hkl_checksum              7438