Bis(4-fluorobenzoato)-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-(4-fluorobenzoic acid-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)copper(II)
Necefoğlu, Hacali; Özbek, Füreya Elif; Öztürk, Vijdan; Tercan, Barış; Hökelek, Tuncer; Acta Crystallographica Section E 67 (2011) m887–m888; doi:10.1107/S1600536811020897

data_2230919
_publ_section_title
;
 Bis(4-fluorobenzoato)-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-(4-fluorobenzoic
 acid-\k<i>O</i>)bis(nicotinamide-\k<i>N</i>^1^)copper(II)
;
_journal_coeditor_code           XU5224
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m887
_journal_page_last               m888
_journal_paper_doi               10.1107/S1600536811020897
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C7 H4 F O2)2 (C7 H5 F O2) (C6 H6 N2 O)2]'
_chemical_formula_moiety         'C33 H25 Cu F3 N4 O8'
_chemical_formula_sum            'C33 H25 Cu F3 N4 O8'
_chemical_formula_weight         726.12
_chemical_name_systematic
;
Bis(4-fluorobenzoato)-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-(4-fluorobenzoic
acid-\k<i>O</i>)bis(nicotinamide-\k<i>N</i>^1^)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                110.824(4)
_cell_angle_beta                 101.333(3)
_cell_angle_gamma                95.761(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3370(2)
_cell_length_b                   11.6707(3)
_cell_length_c                   14.1121(4)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.52
_cell_volume                     1533.09(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII Kappa CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27657
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.8268
_exptl_absorpt_correction_T_min  0.7451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7686
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0247P)^2^+1.9077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                6584
_reflns_number_total             7686
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5224.cif
_cod_data_source_block           I
_cod_database_code               2230919
_cod_database_fobs_code          2230919