Structural characterization, DFT studies and luminescent properties of dinuclear copper(I)-diimine complexes with the S-shape configurations
Zheng, Dan; Huang, Ting-Hong; Luo, Cheng; Tang, Jing; Inorganica Chimica Acta 529 (2022) 120639–; doi:10.1016/j.ica.2021.120639

data_1565970
_publ_section_title
;
 Structural characterization, DFT studies and luminescent properties of
 dinuclear copper(I)-diimine complexes with the S-shape configurations
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120639
_journal_paper_doi               10.1016/j.ica.2021.120639
_journal_volume                  529
_journal_year                    2022
_chemical_formula_moiety         'C76 H68 Cu2 N4 P4, 2(B F4)'
_chemical_formula_sum            'C76 H68 B2 Cu2 F8 N4 P4'
_chemical_formula_weight         1461.92
_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     direct
_cell_angle_alpha                92.486(2)
_cell_angle_beta                 109.632(2)
_cell_angle_gamma                101.325(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0470(8)
_cell_length_b                   13.7944(11)
_cell_length_c                   14.3988(11)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.95
_cell_volume                     1830.0(3)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39212
_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         27.618
_diffrn_reflns_theta_min         2.946
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0668 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.8825.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0942P)^2^+1.4578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6469
_reflns_number_total             8476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1-complex2.cif
_cod_data_source_block           2
_cod_database_code               1565970
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C37(H37), C38(H38)
;
_shelx_res_checksum              54377
_shelx_hkl_checksum              45659
_olex2_submission_special_instructions 'No special instructions were received'