Diaquabis[4-(dimethylamino)benzoato-κ<i>O</i>]bis(nicotinamide-κ<i>N</i>^1^)zinc(II) dihydrate
Hökelek, Tuncer; Sağlam, Ertuğrul Gazi; Tercan, Barış; Aybirdi, Özgür; Necefoğlu, Hacali; Acta Crystallographica Section E 66 (2010) m1636–m1637; doi:10.1107/S1600536810046854

data_2228617
_publ_section_title
;
 Diaquabis[4-(dimethylamino)benzoato-\k<i>O</i>]bis(nicotinamide-\k<i>N</i>^1^)zinc(II)
 dihydrate
;
_journal_coeditor_code           XU5088
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1636
_journal_page_last               m1637
_journal_paper_doi               10.1107/S1600536810046854
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Zn (C9 H10 N O2)2 (C6 H6 N2 O)2 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C30 H36 N6 O8 Zn, 2(H2 O)'
_chemical_formula_sum            'C30 H40 N6 O10 Zn'
_chemical_formula_weight         710.07
_chemical_name_systematic
;
Diaquabis[4-(dimethylamino)benzoato-\k<i>O</i>]bis(nicotinamide-\k<i>N</i>^1^)\
zinc(II) dihydrate
;
_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                76.141(2)
_cell_angle_beta                 88.894(3)
_cell_angle_gamma                78.200(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1810(2)
_cell_length_b                   9.9877(2)
_cell_length_c                   10.1982(3)
_cell_measurement_reflns_used    7854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.59
_cell_volume                     791.55(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 publication routines (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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker Kappa APEXII CCD area-detector diffractometer'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14586
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.06
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0322P)^2^+0.2491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                3725
_reflns_number_total             3975
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5088.cif
_cod_data_source_block           I
_cod_database_code               2228617
_cod_database_fobs_code          2228617