Fluorescence of copper(I) and mixed valence copper(I/II) complexes with dipicolinic acid and their catalytic activity on catechol oxidation
Moschovitis, K.; Banti, C.N.; Kourkoumelis, N.; Moushi, E.E.; Lazarides, T.; Hadjikakou, S.K.; Inorganica Chimica Acta 500 (2020) 119209–; doi:10.1016/j.ica.2019.119209

data_1565636
_publ_section_title
;
 Fluorescence of copper(I) and mixed valence copper(I/II) complexes with
 dipicolinic acid and their catalytic activity on catechol oxidation
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119209
_journal_paper_doi               10.1016/j.ica.2019.119209
_journal_volume                  500
_journal_year                    2020
_chemical_formula_moiety         'C54 H45 Cl2 Cu2 P3'
_chemical_formula_sum            'C54 H45 Cl2 Cu2 P3'
_chemical_formula_weight         984.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.512(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9026(6)
_cell_length_b                   9.7615(3)
_cell_length_c                   26.2615(9)
_cell_measurement_reflns_used    6919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.0600
_cell_measurement_theta_min      5.0850
_cell_volume                     4567.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18499
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.267
_diffrn_reflns_theta_min         3.507
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+2.1523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1237
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6993
_reflns_number_total             8794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-500-119209.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565636
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              5527
_shelx_hkl_checksum              34857