Diiodido{4-nitro-2-[2-(piperidin-1-yl)ethyliminomethyl]phenolato}zinc(II)
Zhu, Xue-Wen; Yang, Xu-Zhao; Zhang, Chun-Xia; Li, Gang-Sen; Yin, Zhi-Gang; Acta Crystallographica Section E 65 (2009) m1332–m1333; doi:10.1107/S1600536809040495

data_2223953
_publ_section_title
;
 Diiodido{4-nitro-2-[2-(piperidin-1-yl)ethyliminomethyl]phenolato}zinc(II)
;
_journal_coeditor_code           OM2281
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1332
_journal_page_last               m1333
_journal_paper_doi               10.1107/S1600536809040495
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn I2 (C14 H19 N3 O3)]'
_chemical_formula_moiety         'C14 H19 I2 N3 O3 Zn'
_chemical_formula_sum            'C14 H19 I2 N3 O3 Zn'
_chemical_formula_weight         596.49
_chemical_name_systematic
;
Diiodido{4-nitro-2-[2-(piperidin-1-yl)ethyliminomethyl]phenolato}zinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.553(2)
_cell_angle_beta                 89.334(2)
_cell_angle_gamma                68.984(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7467(2)
_cell_length_b                   10.7114(3)
_cell_length_c                   10.9541(2)
_cell_measurement_reflns_used    1800
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.6
_cell_volume                     957.94(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5795
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.520
_exptl_absorpt_correction_T_max  0.4967
_exptl_absorpt_correction_T_min  0.4651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0311P)^2^+0.4408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2994
_reflns_number_total             4034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2281.cif
_cod_data_source_block           I
_cod_database_code               2223953
_cod_database_fobs_code          2223953