New anticandidal Cu(i) complexes with neocuproine and ketoconazole derived diphenyl(aminomethyl)phosphane: luminescence properties for detection in fungal cells.
Starosta, Radosław; de Almeida, Rodrigo F. M.; Puchalska, Małgorzata; Białońska, Agata; Panek, Jarosław J; Jezierska, Aneta; Szmigiel, Ida; Suchodolski, Jakub; Krasowska, Anna; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8528–8539; doi:10.1039/d0dt01162b

data_7704505
_publ_section_title
;
 New anticandidal Cu(i) complexes with neocuproine and ketoconazole
 derived diphenyl(aminomethyl)phosphane: luminescence properties for
 detection in fungal cells.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8528
_journal_page_last               8539
_journal_paper_doi               10.1039/d0dt01162b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C51 H49 Cl2 Cu I N6 O3 P [+ solvent]'
_chemical_formula_sum            'C51 H49 Cl2 Cu I N6 O3 P'
_chemical_formula_weight         1086.27
_chemical_name_systematic
Iodo-(2,9-dimethyl-1,10-phenanthroline-N,N')-(1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl)bis(phenyl)phosphine-P)-copper(I)
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-16 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                97.07(4)
_cell_angle_beta                 98.70(3)
_cell_angle_gamma                102.69(3)
_cell_formula_units_Z            2
_cell_length_a                   10.126(3)
_cell_length_b                   15.384(3)
_cell_length_c                   16.655(3)
_cell_measurement_reflns_used    1982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.7320
_cell_measurement_theta_min      2.9360
_cell_volume                     2468.9(11)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.405
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_av_unetI/netI     0.2601
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.405
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16452
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.405
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.775
_diffrn_reflns_theta_min         2.782
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10002
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.2275
_refine_ls_R_factor_gt           0.0915
_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^)+(0.0483P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.2284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3821
_reflns_number_total             10002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01162b2.cif
_cod_data_source_block           rs005_sq
_cod_depositor_comments          'Adding full bibliography for 7704505.cif.'
_cod_database_code               7704505
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              27738
_shelx_fab_checksum              33664