Tetrakis[μ-4-(dimethylamino)benzoato-κ^2^<i>O</i>:<i>O</i>']bis[(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)zinc(II)]
Hökelek, Tuncer; Dal, Hakan; Tercan, Barış; Aybirdi, Özgür; Necefoğlu, Hacali; Acta Crystallographica Section E 65 (2009) m1582–m1583; doi:10.1107/S1600536809047473

data_2224512
_publ_section_title
Tetrakis[\m-4-(dimethylamino)benzoato-\k^2^<i>O</i>:<i>O</i>']bis[(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>^1^)zinc(II)]
_journal_coeditor_code           XU2669
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1582
_journal_page_last               m1583
_journal_paper_doi               10.1107/S1600536809047473
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 (C9 H10 N O2)4 (C10 H14 N2 O)2]'
_chemical_formula_moiety         'C56 H68 N8 O10 Zn2'
_chemical_formula_sum            'C56 H68 N8 O10 Zn2'
_chemical_formula_weight         1143.96
_chemical_name_systematic
;
Tetrakis[\m-4-(dimethylamino)benzoato-
\k^2^<i>O</i>:<i>O</i>']bis[(<i>N</i>,<i>N</i>-diethylnicotinamide-
\k<i>N</i>^1^)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                112.348(3)
_cell_angle_beta                 109.236(2)
_cell_angle_gamma                95.728(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2731(6)
_cell_length_b                   13.2340(8)
_cell_length_c                   13.4756(8)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.41
_cell_volume                     1395.33(16)
_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      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24970
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0476P)^2^+0.2013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                5749
_reflns_number_total             6877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2669.cif
_cod_data_source_block           I
_cod_database_code               2224512
_cod_database_fobs_code          2224512