Development of bis(arylimino)acenaphthene (BIAN) copper complexes as visible light harvesters for potential photovoltaic applications
Kee, J. W.; Ng, Y. Y.; Kulkarni, S. A.; Muduli, S. K.; Xu, K.; Ganguly, R.; Lu, Y.; Hirao, H.; Soo, H. S.; Inorganic Chemistry Frontiers 3 (2016) 651–; doi:10.1039/C5QI00221D

data_4349031
_publ_section_title
;
 Development of bis(arylimino)acenaphthene (BIAN) copper complexes as
 visible light harvesters for potential photovoltaic applications
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              651
_journal_paper_doi               10.1039/C5QI00221D
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C58 H40 Cl4 Cu F6 I4 N4 O8 P'
_chemical_formula_weight         1778.85
_chemical_name_common            '[ArICOOMe-BIAN]2Cu(PF6)'
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive, Light-sensitive, Photo-sensitive'
_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
_audit_update_record
;
2015-10-15 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                94.692(7)
_cell_angle_beta                 97.346(7)
_cell_angle_gamma                113.076(5)
_cell_formula_units_Z            2
_cell_length_a                   11.844(4)
_cell_length_b                   13.707(5)
_cell_length_c                   20.634(8)
_cell_measurement_reflns_used    8822
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      21.1358
_cell_measurement_theta_min      3.1508
_cell_volume                     3024.4(19)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0898
_diffrn_reflns_av_unetI/netI     0.1229
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16485
_diffrn_reflns_theta_full        29.34
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         1.01
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.682
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran and toluene'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.540
_refine_diff_density_min         -1.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         16485
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.0865
_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^)+(0.0624P)^2^+24.7871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                9570
_reflns_number_total             16485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5qi00221d2.cif
_cod_data_source_block           I
_cod_database_code               4349031
_shelx_res_checksum              86577
_shelx_hkl_checksum              81185