Experimental and theoretical studies of highly emissive dinuclear Cu(i) halide complexes with delayed fluorescence.
Kang, Liju; Chen, Jin; Teng, Teng; Chen, Xu-Lin; Yu, Rongmin; Lu, Can-Zhong; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11649–11659; doi:10.1039/c5dt01292a

data_7035195
_publ_section_title
;
 Experimental and theoretical studies of highly emissive dinuclear Cu(i)
 halide complexes with delayed fluorescence.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11649
_journal_page_last               11659
_journal_paper_doi               10.1039/c5dt01292a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C64 H56 Br2 Cu2 P4'
_chemical_formula_weight         1235.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-31 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.437(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6495(8)
_cell_length_b                   10.3582(3)
_cell_length_c                   28.0646(10)
_cell_measurement_reflns_used    8811
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.4130
_cell_measurement_theta_min      4.7940
_cell_volume                     5352.5(4)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17959
_diffrn_reflns_theta_full        76.09
_diffrn_reflns_theta_max         76.09
_diffrn_reflns_theta_min         4.80
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.174
_exptl_absorpt_correction_T_max  0.5204
_exptl_absorpt_correction_T_min  0.4218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+20.9952P] where P='
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                4919
_reflns_number_total             5428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01292a2.cif
_cod_data_source_block           xl
_cod_depositor_comments
'Adding full bibliography for 7035194--7035196.cif.'
_cod_original_cell_volume        5352.5(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7035195