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_2020914
_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)2]'
_chemical_formula_moiety         'C30 H22 Cu F6 N2 O6'
_chemical_formula_sum            'C30 H22 Cu F6 N2 O6'
_chemical_formula_weight         684.03
_chemical_name_systematic
Bis(pyridin-3-ol-\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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.022(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0085(3)
_cell_length_b                   14.1540(5)
_cell_length_c                   11.2503(3)
_cell_measurement_reflns_used    3917
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8650
_cell_measurement_theta_min      3.0840
_cell_volume                     1497.40(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.994
_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 (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9185
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.654
_diffrn_reflns_theta_min         4.702
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       prism
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3056
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0947P)^2^+0.4325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                2620
_reflns_number_total             3056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3208sup1.cif
_cod_data_source_block           II
_cod_database_code               2020914
_cod_database_fobs_code          2020914
_shelx_estimated_absorpt_t_min   0.717
_shelx_estimated_absorpt_t_max   0.842
_shelx_hkl_checksum              54914
_shelx_res_checksum              66117