A Cu-NHC based phosphorescent binuclear iridium(iii)/copper(i) complex with an unpredictable near-linear two-coordination mode.
Shi, Chao; Huang, Manli; Li, Qiuxia; Xie, Guohua; Yang, Chuluo; Yuan, Aihua; Dalton transactions (Cambridge, England : 2003) 47 (2018) 17299–17303; doi:10.1039/c8dt04007a

data_7048129
_publ_section_title
;
 A Cu-NHC based phosphorescent binuclear iridium(iii)/copper(i) complex
 with an unpredictable near-linear two-coordination mode.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17299
_journal_page_last               17303
_journal_paper_doi               10.1039/c8dt04007a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C60 H59 Cu Ir N8, F6 P'
_chemical_formula_sum            'C60 H59 Cu F6 Ir N8 P'
_chemical_formula_weight         1292.86
_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_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-23 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                70.405(3)
_cell_angle_beta                 69.494(2)
_cell_angle_gamma                62.654(2)
_cell_formula_units_Z            2
_cell_length_a                   13.565(2)
_cell_length_b                   14.327(2)
_cell_length_c                   17.823(2)
_cell_measurement_reflns_used    5804
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.45
_cell_volume                     2817.7(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56406
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.686
_diffrn_reflns_theta_min         1.637
_exptl_absorpt_coefficient_mu    2.831
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.524
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_exptl_crystal_F_000             1300
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_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.307
_refine_diff_density_min         -1.211
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         13006
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0549
_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^)+(0.04P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9742
_reflns_number_total             13006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04007a2.cif
_cod_data_source_block           Ir-Cu
_cod_depositor_comments          'Adding full bibliography for 7048129.cif.'
_cod_original_cell_volume        2817.6(8)
_cod_database_code               7048129
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.562
_shelx_estimated_absorpt_t_max   0.630
_shelx_res_checksum              46491