Aquabis(2-methylquinolin-8-olato-κ^2^<i>N</i>,<i>O</i>)zinc(II)
Silva, Luiz Everson da; Joussef, Antonio Carlos; Rebelo, Ricardo Andrade; Foro, Sabine; Schmidt, Boris; Acta Crystallographica Section E 63 (2007) m129–m131; doi:10.1107/S1600536806045818

data_2211877
_publ_section_title
;
 Aquabis(2-methylquinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)zinc(II)
;
_journal_coeditor_code           LH2214
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m129
_journal_page_last               m131
_journal_paper_doi               10.1107/S1600536806045818
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C10 H8 N O)2 (H2 O)]'
_chemical_formula_moiety         'C20 H18 N2 O3 Zn'
_chemical_formula_sum            'C20 H18 N2 O3 Zn'
_chemical_formula_weight         399.73
_chemical_name_systematic
;
Aquabis(2-methylquinolin-8-olato-\k^2^N,O)zinc(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2840(10)
_cell_length_b                   9.131(2)
_cell_length_c                   25.199(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      23.05
_cell_measurement_theta_min      3.50
_cell_volume                     1676.0(5)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf--Nonius, 1996)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1981
_diffrn_reflns_av_sigmaI/netI    0.2143
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2878
_diffrn_reflns_theta_full        67.04
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laminar
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.593
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0499P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                655
_reflns_number_total             1499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2214.cif
_cod_data_source_block           I
_cod_database_code               2211877
_cod_database_fobs_code          2211877