Crystal structure and Hirshfeld analysis of <i>trans</i>-bis(5-fluoroindoline-2,3-dione 3-oximato-κ^2^<i>O</i>^2^,<i>N</i>^3^)-<i>trans</i>-bis(pyridine-κ<i>N</i>)copper(II)
de Melo, Ana Paula Lopes; Bresolin, Leandro; Martins, Bianca Barreto; Gervini, Vanessa Carratu; de Oliveira, Adriano Bof; Acta Crystallographica Section E 74 (2018) 428–432; doi:10.1107/S2056989018003365

data_2243630
_publ_section_title
;
 Crystal structure and Hirshfeld analysis of
 <i>trans</i>-bis(5-fluoroindoline-2,3-dione
 3-oximato-\k^2^<i>O</i>^2^,<i>N</i>^3^)-<i>trans</i>-bis(pyridine-\k<i>N</i>)copper(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              428
_journal_page_last               432
_journal_paper_doi               10.1107/S2056989018003365
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cu (C8 H4 F1 N2 O2)2 (C5 H5 N1)2]'
_chemical_formula_moiety         'C26 H18 Cu F2 N6 O4'
_chemical_formula_sum            'C26 H18 Cu F2 N6 O4'
_chemical_formula_weight         580.00
_chemical_name_systematic
'<i>trans</i>-Bis(5-fluoroindoline-2,3-dione 3-oximato-\k^2^<i>O</i>^2^,<i>N</i>^3^)-<i>trans</i>-bis(pyridine-\k<i>N</i>)copper(II)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 98.579(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9709(14)
_cell_length_b                   7.2155(5)
_cell_length_c                   17.1989(12)
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.67
_cell_measurement_theta_min      2.40
_cell_volume                     2450.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>WinGX</i> (Farrugia, 2012), DIAMOND (Brandenburg, 2006) and
<i>CrystalExplorer</i> (Wolff <i>et al.</i>, 2012)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010) and <i>enCIFer</i> (Allen <i>et al.</i>,
2004)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.672
_diffrn_reflns_theta_min         2.063
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0350P)^2^+2.8170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                3966
_reflns_number_total             4481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5228sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243630
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.832
_shelx_hkl_checksum              26597
_shelx_res_checksum              28278
_cod_database_fobs_code 2243630