Copper(II) bis(4,4,4-trifluoro-1-phenylbutane-1,3-dionate) complexes with pyridin-2-one, 3-hydroxypyridine and 3-hydroxypyridin-2-one ligands: molecular structures and hydrogen-bonded networks
Perdih, Franc; Acta Crystallographica Section C 73 (2017) 960–967; doi:10.1107/S2053229617014875

data_2020913
_publ_section_title
;
 Copper(II) bis(4,4,4-trifluoro-1-phenylbutane-1,3-dionate) complexes with
 pyridin-2-one, 3-hydroxypyridine and 3-hydroxypyridin-2-one ligands:
 molecular structures and hydrogen-bonded networks
;
_journal_coeditor_code           KU3208
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              960
_journal_page_last               967
_journal_paper_doi               10.1107/S2053229617014875
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu (C10 H6 F3 O2)2 (C5 H5 N O)]'
_chemical_formula_moiety         'C25 H17 Cu F6 N O5'
_chemical_formula_sum            'C25 H17 Cu F6 N O5'
_chemical_formula_weight         588.93
_chemical_name_systematic
(Pyridin-2-one-\k<i>O</i>)bis(4,4,4-trifluoro-3-oxo-1-phenylbutan-1-olato-\k^2^<i>O</i>,<i>O</i>')copper(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                69.019(4)
_cell_angle_beta                 71.705(4)
_cell_angle_gamma                88.110(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5928(5)
_cell_length_b                   10.7082(5)
_cell_length_c                   12.4943(6)
_cell_measurement_reflns_used    3680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3398
_cell_measurement_theta_min      3.1515
_cell_volume                     1251.32(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11601
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.158
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       prism
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0468P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                3312
_reflns_number_total             5718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3208sup1.cif
_cod_data_source_block           I
_cod_database_code               2020913
_cod_database_fobs_code          2020913
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.936
_shelx_hkl_checksum              98415
_shelx_res_checksum              74094