Diaquabis(<i>N</i>,<i>N</i>'-diethylnicotinamide-κ<i>N</i>^1^)bis(4-fluorobenzoato-κ<i>O</i>)copper(II)
Necefoğlu, Hacali; Özbek, Füreya Elif; Öztürk, Vijdan; Adıgüzel, Vedat; Hökelek, Tuncer; Acta Crystallographica Section E 67 (2011) m1164–m1165; doi:10.1107/S1600536811029941

data_2231057
_publ_section_title
;
 Diaquabis(<i>N</i>,<i>N</i>'-diethylnicotinamide-\k<i>N</i>^1^)bis(4-fluorobenzoato-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           CV6646
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1164
_journal_page_last               m1165
_journal_paper_doi               10.1107/S1600536811029941
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C7 H4 F O2)2 (C10 H14 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C34 H40 Cu F2 N4 O8'
_chemical_formula_sum            'C34 H40 Cu F2 N4 O8'
_chemical_formula_weight         734.25
_chemical_name_systematic
;
Diaquabis(<i>N</i>,<i>N</i>'-diethylnicotinamide-\k<i>N</i>^1^)bis(4-
fluorobenzoato-\k<i>O</i>)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                77.164(3)
_cell_angle_beta                 84.723(4)
_cell_angle_gamma                65.151(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4802(2)
_cell_length_b                   8.6753(2)
_cell_length_c                   14.6695(4)
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.85
_cell_volume                     842.23(4)
_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)'
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker Kappa APEXII 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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13620
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             383
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4109
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0524P)^2^+0.2704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                3714
_reflns_number_total             4109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6646.cif
_cod_data_source_block           I
_cod_database_code               2231057
_cod_database_fobs_code          2231057