Aqua{2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
Odoko, Mamiko; Tsuchida, Natsuko; Okabe, Nobuo; Acta Crystallographica Section E 62 (2006) m710–m711; doi:10.1107/S1600536806007677

data_2208579
_publ_section_title
;
 Aqua{2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
;
_journal_coeditor_code           DN2008
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m710
_journal_page_last               m711
_journal_paper_doi               10.1107/S1600536806007677
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C17 H16 N2 O2) (H2 O1)]'
_chemical_formula_moiety         'C17 H18 N2 O3 Zn'
_chemical_formula_sum            'C17 H18 N2 O3 Zn'
_chemical_formula_weight         363.72
_chemical_name_systematic
;
Aqua{2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.731(7)
_cell_length_b                   24.06(2)
_cell_length_c                   7.488(7)
_cell_measurement_reflns_used    13198
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     1573(2)
_computing_cell_refinement       'RAPID-AUTO '
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2005) and CRYSTALS
(Betteridge <i>et al.</i>,  2003)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.9962
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15638
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             752.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1845
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.1946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                1579
_reflns_number_total             1845
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            dn2008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2ac 2n'
_cod_database_code               2208579