Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)bis(4-fluorobenzoato-κ<i>O</i>)zinc(II)
Hökelek, Tuncer; Çaylak, Nagihan; Necefoğlu, Hacali; Acta Crystallographica Section E 63 (2007) m2561–m2562; doi:10.1107/S1600536807045382

data_2215705
_publ_section_title
Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>)bis(4-fluorobenzoato-\k<i>O</i>)zinc(II)
_journal_coeditor_code           XU2321
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2561
_journal_page_last               m2562
_journal_paper_doi               10.1107/S1600536807045382
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C7 H4 F O2)2 (C10 H14 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C34 H40 F2 N4 O8 Zn'
_chemical_formula_sum            'C34 H40 F2 N4 O8 Zn'
_chemical_formula_weight         736.10
_chemical_name_systematic
;
Diaquabis(N,N-diethylnicotinamide-\kN)bis(4-fluorobenzoato-\kO)zinc(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           SHELXL-97
_cell_angle_alpha                98.44(2)
_cell_angle_beta                 95.73(2)
_cell_angle_gamma                112.94(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4261(2)
_cell_length_b                   8.7188(3)
_cell_length_c                   15.0798(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      3.6
_cell_volume                     876.1(2)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'Non-profiled \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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3830
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.8905
_exptl_absorpt_correction_T_min  0.7601
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.770
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0503
_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^)+(0.089P)^2^+0.159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                2934
_reflns_number_total             3547
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2321.cif
_cod_data_source_block           I
_cod_database_code               2215705
_cod_database_fobs_code          2215705