{2-Ethoxy-6-[2-(piperidinium-1-yl)ethyliminomethyl]phenolato}diiodidozinc(II)
Li, Jing-Yan; Acta Crystallographica Section E 65 (2009) m1611–; doi:10.1107/S1600536809048491

data_2224448
_publ_section_title
{2-Ethoxy-6-[2-(piperidinium-1-yl)ethyliminomethyl]phenolato}diiodidozinc(II)
_journal_coeditor_code           SJ2684
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1611
_journal_paper_doi               10.1107/S1600536809048491
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn I2 (C16 H24 N2 O2)]'
_chemical_formula_moiety         'C16 H24 I2 N2 O2 Zn'
_chemical_formula_sum            'C16 H24 I2 N2 O2 Zn'
_chemical_formula_weight         595.54
_chemical_name_systematic
;
{2-Ethoxy-6-[2-(piperidinium-1-yl)ethyliminomethyl]phenolato}diiodidozinc(II)
;
_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                   13.5934(10)
_cell_length_b                   10.2381(8)
_cell_length_c                   14.7871(11)
_cell_measurement_reflns_used    4921
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.4
_cell_volume                     2057.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11751
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.203
_exptl_absorpt_correction_T_max  0.5352
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.880
_refine_ls_abs_structure_details 'Flack (1983), 2111 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4438
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0339P)^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         0.0684
_reflns_number_gt                3763
_reflns_number_total             4438
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2684.cif
_cod_data_source_block           I
_cod_database_code               2224448
_cod_database_fobs_code          2224448