Bis[2-acetyl-3-methylpyrazine (2-hydroxybenzoyl)hydrazonato]zinc(II) monohydrate
Tai, Xi-Shi; Feng, Yi-Min; Zhang, Hua-Xiang; Acta Crystallographica Section E 64 (2008) m656–; doi:10.1107/S1600536808009707

data_2218037
_publ_section_title
;
 Bis[2-acetyl-3-methylpyrazine (2-hydroxybenzoyl)hydrazonato]zinc(II)
 monohydrate
;
_journal_coeditor_code           AT2559
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m656
_journal_paper_doi               10.1107/S1600536808009707
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C14 H13 N4 O2)2] , H2 O'
_chemical_formula_moiety         'C28 H26 N8 O4 Zn , H2 O'
_chemical_formula_sum            'C28 H28 N8 O5 Zn'
_chemical_formula_weight         621.95
_chemical_name_systematic
;Bis[2-acetyl-3-methylpyrazine (2-hydroxybenzoyl)hydrazonato]zinc(II)
 monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.402(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3794(10)
_cell_length_b                   22.814(2)
_cell_length_c                   13.9407(14)
_cell_measurement_reflns_used    2538
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.364
_cell_measurement_theta_min      2.349
_cell_volume                     2861.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14227
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.8679
_exptl_absorpt_correction_T_min  0.7592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0366P)^2^+2.1233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                2831
_reflns_number_total             5043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2559.cif
_cod_data_source_block           I
_cod_original_cell_volume        2861.6(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218037
_cod_database_fobs_code          2218037