Dianilinediiodozinc(II)
Rademeyer, Melanie; Acta Crystallographica Section E 60 (2004) m871–m872; doi:10.1107/S160053680401181X

data_2203813
_publ_section_title
;
 Dianilinediiodozinc(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m871
_journal_page_last               m872
_journal_paper_doi               10.1107/S160053680401181X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn I2 (C12 H14 N2)]'
_chemical_formula_moiety         'C12 H14 I2 N2 Zn'
_chemical_formula_sum            'C12 H14 I2 N2 Zn'
_chemical_formula_weight         505.42
_chemical_name_systematic
;
Dianilinediiodozinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 115.64(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.073(13)
_cell_length_b                   5.147(4)
_cell_length_c                   13.296(12)
_cell_measurement_reflns_used    963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     1547(2)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction Ltd., 2003)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction Ltd., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Oxford Excalibur2'
_diffrn_measurement_method       \w--2\q
_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  0.074
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6914
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         31.9
_diffrn_reflns_theta_min         4.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.561
_exptl_absorpt_correction_T_max  0.189
_exptl_absorpt_correction_T_min  0.142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.90
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         2462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.96
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.041
_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^)+(0.0596P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                1839
_reflns_number_total             2462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6156.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203813
_cod_database_fobs_code          2203813