Bis{2-[3-(dimethylamino)propyliminomethyl]-6-methoxyphenolato}-κ^3^<i>N</i>,<i>N</i>',<i>O</i>^1^;κ^2^<i>N</i>,<i>O</i>^1^-zinc(II) dihydrate
Lin, Hong; Wang, Xiao-Juan; Acta Crystallographica Section E 67 (2011) m90–; doi:10.1107/S1600536810052438

data_2228652
_publ_section_title
;
 Bis{2-[3-(dimethylamino)propyliminomethyl]-6-methoxyphenolato}-\k^3^<i>N</i>,<i>N</i>',<i>O</i>^1^;\k^2^<i>N</i>,<i>O</i>^1^-zinc(II)
 dihydrate
;
_journal_coeditor_code           BQ2261
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m90
_journal_paper_doi               10.1107/S1600536810052438
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C13 H19 N2 O2)2], 2H2 O'
_chemical_formula_moiety         'C26 H38 N4 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C26 H42 N4 O6 Zn'
_chemical_formula_weight         572.01
_chemical_name_systematic
;
Bis{2-[3-(dimethylamino)propyliminomethyl]-6-methoxyphenolato}-
\k^3^<i>N</i>,<i>N</i>',<i>O</i>^1^;\k^2^<i>N</i>,<i>O</i>^1^-zinc(II)
dihydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.982(3)
_cell_length_b                   9.4411(19)
_cell_length_c                   20.384(4)
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.00
_cell_volume                     2883.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker APEXII area-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14801
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.301
_refine_ls_abs_structure_details 'Flack (1983), 2935 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.002(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6371
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                4666
_reflns_number_total             6371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2261.cif
_cod_data_source_block           I
_cod_database_code               2228652
_cod_database_fobs_code          2228652