Diaquabis[4-(dimethylamino)benzoato](isonicotinamide)zinc(II)
Hökelek, Tuncer; Dal, Hakan; Tercan, Barış; Aybirdi, Özgür; Necefoğlu, Hacali; Acta Crystallographica Section E 65 (2009) m651–m652; doi:10.1107/S1600536809017620

data_2222185
_publ_section_title
;
 Diaquabis[4-(dimethylamino)benzoato](isonicotinamide)zinc(II)
;
_journal_coeditor_code           XU2522
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m651
_journal_page_last               m652
_journal_paper_doi               10.1107/S1600536809017620
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C9 H10 N O2)2 (C6 H6 N2 O) (H2 O)2]'
_chemical_formula_moiety         'C24 H30 N4 O7 Zn'
_chemical_formula_sum            'C24 H30 N4 O7 Zn'
_chemical_formula_weight         551.91
_chemical_name_systematic
;
Diaquabis[4-(dimethylamino)benzoato](isonicotinamide)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                90.683(2)
_cell_angle_beta                 92.838(2)
_cell_angle_gamma                93.313(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8616(2)
_cell_length_b                   8.0947(3)
_cell_length_c                   22.4953(4)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.67
_cell_volume                     1245.69(6)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21315
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.993
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.420
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0397
_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^)+1.9543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                5647
_reflns_number_total             6053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2522.cif
_cod_data_source_block           I
_cod_database_code               2222185
_cod_database_fobs_code          2222185