A redetermination of (acetonitrile-κ<i>N</i>)diiodozinc(II)
Bhosekar, Gaurav; Jeß, Inke; Näther, Christian; Acta Crystallographica Section E 62 (2006) m1315–m1316; doi:10.1107/S1600536806017600

data_2209106
_publ_section_title
;
 A redetermination of (acetonitrile-\k<i>N</i>)diiodozinc(II)
;
_journal_coeditor_code           BT2080
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1315
_journal_page_last               m1316
_journal_paper_doi               10.1107/S1600536806017600
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C2 H3 N)2 I2]'
_chemical_formula_moiety         'C4 H6 I2 N2 Zn'
_chemical_formula_sum            'C4 H6 I2 N2 Zn'
_chemical_formula_weight         401.28
_chemical_name_systematic
;
Diiodobis(acetonitrile-N)zinc(II)
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7049(7)
_cell_length_b                   11.3913(11)
_cell_length_c                   10.5121(11)
_cell_measurement_reflns_used    5962
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1042.38(17)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe, 1998)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       '\f scans'
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0332
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4886
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.215
_exptl_absorpt_correction_T_max  0.7254
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (Stoe, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.061
_refine_ls_extinction_coef       0.0041(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0590P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                628
_reflns_number_total             704
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2080.cif
_cod_data_source_block           I
_cod_database_code               2209106
_cod_database_fobs_code          2209106