Diiodido{2-[(4-methoxyphenyl)iminomethyl]pyridine-κ^2^<i>N</i>,<i>N</i>'}zinc
Salehzadeh, Sadegh; Khalaj, Mehdi; Dehghanpour, Saeed; Acta Crystallographica Section E 68 (2012) m1041–; doi:10.1107/S1600536812030486

data_2235742
_publ_section_title
;
 Diiodido{2-[(4-methoxyphenyl)iminomethyl]pyridine-\k^2^<i>N</i>,<i>N</i>'}zinc
;
_journal_coeditor_code           BR2207
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1041
_journal_paper_doi               10.1107/S1600536812030486
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn I2 (C13 H12 N2 O)]'
_chemical_formula_moiety         'C13 H12 I2 N2 O Zn'
_chemical_formula_sum            'C13 H12 I2 N2 O Zn'
_chemical_formula_weight         531.42
_chemical_name_systematic
;
Diiodido{2-[(4-methoxyphenyl)iminomethyl]pyridine-
\k^2^<i>N</i>,<i>N</i>'}zinc
;
_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                83.498(4)
_cell_angle_beta                 80.208(4)
_cell_angle_gamma                71.441(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0290(15)
_cell_length_b                   10.002(2)
_cell_length_c                   10.538(2)
_cell_measurement_reflns_used    4756
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.70
_cell_volume                     789.0(3)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6595
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.462
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.960
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0321P)^2^+0.2822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                3165
_reflns_number_total             3584
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2207.cif
_cod_data_source_block           I
_cod_database_code               2235742
_cod_database_fobs_code          2235742