Syntheses, characterization, crystal structures and applications as sensitizers in solar cells of novel heteroleptic Cu(I) complexes containing nitrile-substituted 2,2'-bipyridyl ligands.
Tomás, Federico M A; Calvo, Natalia L.; Vega, Nadia C.; Vieyra, Faustino E Morán; Vega, Daniel R.; Comedi, David; Katz, Néstor E; Fagalde, Florencia; Dalton transactions (Cambridge, England : 2003) 53 (2024) 808–819; doi:10.1039/d3dt02777e

data_7714565
_publ_section_title
;
 Syntheses, characterization, crystal structures and applications as
 sensitizers in solar cells of novel heteroleptic Cu(I) complexes
 containing nitrile-substituted 2,2'-bipyridyl ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              808
_journal_page_last               819
_journal_paper_doi               10.1039/d3dt02777e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C48 H34 Cu N4 O P2, F6 P,C4 H10 O'
_chemical_formula_sum            'C52 H44 Cu F6 N4 O2 P3'
_chemical_formula_weight         1027.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-09 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.1830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2471(8)
_cell_length_b                   12.9760(5)
_cell_length_c                   18.7049(7)
_cell_measurement_reflns_used    387
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.55
_cell_volume                     4910.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            147602
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_min         1.864
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.705
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10046
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0692P)^2^+6.0068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7570
_reflns_number_total             10046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02777e2.cif
_cod_data_source_block           POPDiCN_III_B_0ma_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714565--7714566.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714565
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              73643