Diaqua{2,6-bis[<i>N</i>-(2-pyridinylmethyl)carbamoyl]phenolato-κ^2^<i>O</i>^1^,<i>O</i>^2^}zinc(II)
Suksai, Chomchai; Watchasit, Sarayut; Tuntulani, Thawatchai; Pakawatchai, Chaveng; Acta Crystallographica Section E 64 (2008) m884–m885; doi:10.1107/S1600536808016693

data_2218733
_publ_section_title
Diaqua{2,6-bis[<i>N</i>-(2-pyridinylmethyl)carbamoyl]phenolato-\k^2^<i>O</i>^1^,<i>O</i>^2^}zinc(II)
_journal_coeditor_code           HY2136
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m884
_journal_page_last               m885
_journal_paper_doi               10.1107/S1600536808016693
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C20 H17 N4 O3)2 (H2 O)2]'
_chemical_formula_moiety         'C40 H38 N8 O8 Zn'
_chemical_formula_sum            'C40 H38 N8 O8 Zn'
_chemical_formula_weight         824.18
_chemical_name_systematic
;
Diaqua{2,6-bis[N-(2-pyridylmethyl)carbamoyl]phenolato-
\k^2^<i>O</i>^1^,<i>O</i>^2^}zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.938(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.357(4)
_cell_length_b                   14.723(4)
_cell_length_c                   15.135(4)
_cell_measurement_reflns_used    4398
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.86
_cell_volume                     3642.8(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21455
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+3.7977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                3575
_reflns_number_total             4398
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2136.cif
_cod_data_source_block           I
_cod_original_cell_volume        3642.9(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218733
_cod_database_fobs_code          2218733