Iodido(1,4,7,10-tetraazacyclododecane)zinc(II) triiodide
Du, Jun; Jia, Mo; Li, Yi-Zhi; Acta Crystallographica Section E 63 (2007) m1629–m1629; doi:10.1107/S160053680702171X

data_2213849
_publ_section_title
;
 Iodido(1,4,7,10-tetraazacyclododecane)zinc(II) triiodide
;
_journal_coeditor_code           IM2013
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1629
_journal_page_last               m1629
_journal_paper_doi               10.1107/S160053680702171X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn I (C8 H16 N4)] I3'
_chemical_formula_moiety         '[C8 H20 I N4 Zn] I3'
_chemical_formula_sum            'C8 H20 I4 N4 Zn'
_chemical_formula_weight         745.25
_chemical_name_systematic
;
Iodido(1,4,7,10-tetraazacyclododecane)zinc(II) triiodide
;
_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
_cell_angle_alpha                94.894(2)
_cell_angle_beta                 104.707(2)
_cell_angle_gamma                91.295(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5960(10)
_cell_length_b                   9.1200(10)
_cell_length_c                   12.342(2)
_cell_measurement_reflns_used    1388
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.61
_cell_volume                     931.5(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5025
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    7.936
_exptl_absorpt_correction_T_max  0.17
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_density_diffrn    2.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.682
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                2260
_reflns_number_total             3575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2013.cif
_cod_data_source_block           I
_cod_database_code               2213849
_cod_database_fobs_code          2213849