Bis(4-fluorobenzoato-κ^2^<i>O</i>,<i>O</i>')bis(nicotinamide-κ<i>N</i>^1^)zinc(II) monohydrate
Hökelek, Tuncer; Çaylak, Nagihan; Necefoğlu, Hacali; Acta Crystallographica Section E 64 (2008) m460–m461; doi:10.1107/S1600536808003747

data_2217789
_publ_section_title
;Bis(4-fluorobenzoato-\k^2^<i>O</i>,<i>O</i>')bis(nicotinamide-\k<i>N</i>^1^)zinc(II)
 monohydrate
;
_journal_coeditor_code           HY2118
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m460
_journal_page_last               m461
_journal_paper_doi               10.1107/S1600536808003747
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C7 H4 F O2)2 (C6 H6 N2 O)2], H2 O'
_chemical_formula_moiety         'C26 H20 F2 N4 O6 Zn, H2 O'
_chemical_formula_sum            'C26 H22 F2 N4 O7 Zn'
_chemical_formula_weight         605.87
_chemical_name_systematic
;
Bis(4-fluorobenzoato-\k^2^O,O')bis(nicotinamide-\kN^1^)zinc(II) monohydrate
;
_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                113.178(14)
_cell_angle_beta                 99.015(17)
_cell_angle_gamma                99.465(16)
_cell_formula_units_Z            2
_cell_length_a                   8.2363(2)
_cell_length_b                   12.3711(2)
_cell_length_c                   14.8971(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      6.3
_cell_volume                     1334.7(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, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       \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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_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            5794
_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    0.986
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.898
_refine_ls_extinction_coef       0.052(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0579
_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^)+(0.1013P)^2^+0.1012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                4454
_reflns_number_total             5401
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2118.cif
_cod_data_source_block           I
_cod_database_code               2217789
_cod_database_fobs_code          2217789