(4-Chloro-2-{[(pyridin-2-ylmethyl)imino]methyl}phenolato)iodido(methanol)zinc(II)
Huang, Hong-Wei; Acta Crystallographica Section E 67 (2011) m313–; doi:10.1107/S160053681100417X

data_2229499
_publ_section_title
;
 (4-Chloro-2-{[(pyridin-2-ylmethyl)imino]methyl}phenolato)iodido(methanol)zinc(II)
;
_journal_coeditor_code           RZ2553
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m313
_journal_paper_doi               10.1107/S160053681100417X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C13 H10 Cl N2 O) I (C H4 O)]'
_chemical_formula_moiety         'C14 H14 Cl I N2 O2 Zn'
_chemical_formula_sum            'C14 H14 Cl I N2 O2 Zn'
_chemical_formula_weight         469.99
_chemical_name_systematic
;
(4-Chloro-2-{[(pyridin-2-
ylmethyl)imino]methyl}phenolato)iodido(methanol)zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.9940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0769(9)
_cell_length_b                   12.7212(16)
_cell_length_c                   18.225(2)
_cell_measurement_reflns_used    3746
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.7
_cell_volume                     1620.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9273
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_T_max  0.5643
_exptl_absorpt_correction_T_min  0.5338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.914
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.3654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                2947
_reflns_number_total             3522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2553.cif
_cod_data_source_block           I
_cod_original_cell_volume        1620.5(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229499
_cod_database_fobs_code          2229499