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_1565635
_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         'C122 H96 Cu3 N2 O8 P6, 2(C2 H6 O S)'
_chemical_formula_sum            'C126 H108 Cu3 N2 O10 P6 S2'
_chemical_formula_weight         2250.74
_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                 96.697(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6470(4)
_cell_length_b                   20.4675(3)
_cell_length_c                   32.2455(6)
_cell_measurement_reflns_used    17143
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.1290
_cell_measurement_theta_min      4.4950
_cell_volume                     12878.2(4)
_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 0.979
_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  0.0546
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            53023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.068
_diffrn_reflns_theta_min         3.312
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             4668
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         24816
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+28.9303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19803
_reflns_number_total             24816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-500-119209.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565635
_shelx_shelxl_version_number     2014/7