Aquabis(4-fluorobenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)copper(II) nicotinamide hemisolvate trihydrate
Necefoğlu, Hacali; Özbek, Füreya Elif; Öztürk, Vijdan; Adıgüzel, Vedat; Hökelek, Tuncer; Acta Crystallographica Section E 68 (2012) m52–m53; doi:10.1107/S1600536811053116

data_2233113
_publ_section_title
;
 Aquabis(4-fluorobenzoato-\k<i>O</i>)bis(nicotinamide-\k<i>N</i>^1^)copper(II)
 nicotinamide hemisolvate trihydrate
;
_journal_coeditor_code           CV5200
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m52
_journal_page_last               m53
_journal_paper_doi               10.1107/S1600536811053116
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu (C7 H4 F O2)2 (C6 H6 N2 O)2 (H2 O)], 0.5C6 H6 N2 O, 3H2 O'
_chemical_formula_moiety         'C26 H22 Cu F2 N4 O7, 0.5(C6 H6 N2 O), 3(H2 O)'
_chemical_formula_sum            'C29 H31 Cu F2 N5 O10.5'
_chemical_formula_weight         719.134
_chemical_name_systematic
;
Aquabis(4-fluorobenzoato-\k<i>O</i>)bis(nicotinamide-\k<i>N</i>^1^)copper(II)
nicotinamide hemisolvate trihydrate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.247(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.4108(4)
_cell_length_b                   14.8908(3)
_cell_length_c                   22.8569(5)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.29
_cell_volume                     6045.7(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            103729
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         15210
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0469P)^2^+20.8651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                11162
_reflns_number_total             15210
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5200.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233113
_cod_database_fobs_code          2233113