Bis(4-methoxybenzoato)-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-bis(nicotinamide-κ<i>N</i>^1^)zinc(II)
Hökelek, Tuncer; Saka, Güner; Tercan, Barış; Tenlik, Erdinç; Necefoğlu, Hacali; Acta Crystallographica Section E 66 (2010) m1135–m1136; doi:10.1107/S1600536810032885

data_2228105
_publ_section_title
;
 Bis(4-methoxybenzoato)-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-bis(nicotinamide-\k<i>N</i>^1^)zinc(II)
;
_journal_coeditor_code           XU5015
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1135
_journal_page_last               m1136
_journal_paper_doi               10.1107/S1600536810032885
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C8 H7 O3)2 (C6 H6 N2 O)2]'
_chemical_formula_moiety         'C28 H26 N4 O8 Zn'
_chemical_formula_sum            'C28 H26 N4 O8 Zn'
_chemical_formula_weight         611.92
_chemical_name_systematic
;
Bis(4-methoxybenzoato)-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-bis(nicotinamide-
\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                77.050(2)
_cell_angle_beta                 85.654(3)
_cell_angle_gamma                78.526(2)
_cell_formula_units_Z            6
_cell_length_a                   10.6828(2)
_cell_length_b                   16.6230(3)
_cell_length_c                   23.8011(4)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.52
_cell_volume                     4034.63(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            72134
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         0.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.8225
_exptl_absorpt_correction_T_min  0.7760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         20155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.1789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                14979
_reflns_number_total             20155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5015.cif
_cod_data_source_block           I
_cod_database_code               2228105
_cod_database_fobs_code          2228105