Diiodido{2-(morpholin-4-yl)-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}zinc
Suleiman Gwaram, Nura; Khaledi, Hamid; Mohd Ali, Hapipah; Acta Crystallographica Section E 67 (2011) m628–; doi:10.1107/S1600536811014656

data_2230032
_publ_section_title
;
 Diiodido{2-(morpholin-4-yl)-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}zinc
;
_journal_coeditor_code           HY2422
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m628
_journal_paper_doi               10.1107/S1600536811014656
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn I2 (C13 H19 N3 O)]'
_chemical_formula_moiety         'C13 H19 I2 N3 O Zn'
_chemical_formula_sum            'C13 H19 I2 N3 O Zn'
_chemical_formula_weight         552.48
_chemical_name_systematic
;
Diiodido{2-(morpholin-4-yl)-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine-
\k^3^<i>N</i>,<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           SHELXL97
_cell_angle_alpha                68.8810(18)
_cell_angle_beta                 81.959(2)
_cell_angle_gamma                66.3990(17)
_cell_formula_units_Z            2
_cell_length_a                   8.8874(3)
_cell_length_b                   10.3117(4)
_cell_length_c                   10.3643(4)
_cell_measurement_reflns_used    6030
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.29
_cell_volume                     811.91(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7292
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    5.314
_exptl_absorpt_correction_T_max  0.6463
_exptl_absorpt_correction_T_min  0.4653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0197P)^2^+1.3278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                3260
_reflns_number_total             3517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2422.cif
_cod_data_source_block           I
_cod_original_cell_volume        811.91(6)
_cod_database_code               2230032
_cod_database_fobs_code          2230032