Bis(flufenamato-κ<i>O</i>)bis(3-pyridylmethanol-κ^2^<i>N,O</i>)copper(II)
Lörinc, Štefan; Koman, Marian; Melník, Milan; Moncoľ, Ján; Ondrušová, Darina; Acta Crystallographica Section E 60 (2004) m590–m592; doi:10.1107/S1600536804008086

data_2203665
_publ_section_title
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 Bis(flufenamato-\k<i>O</i>)bis(3-pyridylmethanol-\k^2^<i>N,O</i>)copper(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m590
_journal_page_last               m592
_journal_paper_doi               10.1107/S1600536804008086
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu (C14 H9 N F3 O2)2 (C6 H6N O)2]'
_chemical_formula_moiety         'C40 H32 Cu1 F6 N4 O6'
_chemical_formula_sum            'C40 H32 Cu F6 N4 O6'
_chemical_formula_weight         842.25
_chemical_name_systematic
;
Bis(flufenamato-O)bis(3-pyridylmethanol-N,O)copper(II) complex
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'geom except OH from delta-F'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.787(4)
_cell_length_b                   10.576(2)
_cell_length_c                   9.097(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.5
_cell_volume                     1799.1(7)
_computing_cell_refinement       CRYSALIS
_computing_data_collection       'CRYSALIS (Kuma)'
_computing_data_reduction        CRYSALIS
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.010
_diffrn_measured_fraction_theta_max 1.010
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11922
_diffrn_reflns_theta_full        28.6
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(COSABS99; Starynowicz, 1999)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.5478P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.089
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                3498
_reflns_number_total             4474
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6012.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40 H32 Cu1 F6 N4 O6'
_cod_database_code               2203665