#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003016
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              663
_journal_page_last               670
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C6 H14 I2 N2 O2 Zn'
_chemical_formula_weight         465.36
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.005(8)
_cell_length_b                   13.697(6)
_cell_length_c                   15.755(8)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      7.36
_cell_volume                     2824(3)
_diffrn_ambient_temperature      233(2)
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0094
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3384
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        'No decay; steady +/-2.5'
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.092
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.994
_refine_diff_density_min         -1.359
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         3236
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.152
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_obs          0.0490
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[s^2^(Fo^2^)+( 0.0436P)^2^+25.8561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1183
_refine_ls_wR_factor_obs         0.1059
_reflns_number_observed          2310
_reflns_number_total             3236
_reflns_observed_criterion       I>2sigma(I)
_[local]_cod_cif_authors_sg_H-M  C2/c
_[local]_cod_chemical_formula_sum_orig '[Zn I2 (C3 H7 N  O )2 ]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2003016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 0.0605(3) 0.0453(3) 0.0672(4) 0.0066(3) 0.0206(3) 0.0046(3)
I2 0.0570(4) 0.0836(5) 0.0629(4) 0.0074(3) 0.0007(3) -0.0174(3)
Zn 0.0462(5) 0.0420(5) 0.0494(5) 0.0007(4) 0.0226(4) -0.0022(4)
O1 0.038(3) 0.043(3) 0.058(3) 0.003(2) 0.017(2) -0.011(2)
O2 0.073(4) 0.051(3) 0.081(4) -0.003(3) 0.049(3) -0.001(3)
N1 0.047(3) 0.046(3) 0.046(3) -0.001(3) 0.022(3) -0.003(3)
N2 0.080(5) 0.060(5) 0.094(6) 0.012(4) 0.058(5) 0.024(4)
C1 0.046(4) 0.043(4) 0.050(4) 0.000(3) 0.019(3) -0.006(3)
C2 0.066(6) 0.076(7) 0.109(8) 0.010(5) 0.037(6) -0.033(6)
C3 0.065(5) 0.064(6) 0.073(6) -0.019(5) 0.027(5) -0.025(5)
C4 0.069(6) 0.053(5) 0.084(6) 0.016(4) 0.043(5) 0.012(5)
C6 0.105(8) 0.080(7) 0.088(7) -0.022(6) 0.065(7) -0.017(6)
C5 0.16(2) 0.066(10) 0.15(2) -0.003(11) 0.11(2) 0.020(11)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
I1 0.17690(4) 0.03893(4) 0.15652(4) 0.0583(2) Uani d . 1 . I
I2 0.43661(5) -0.11479(5) 0.36062(4) 0.0735(2) Uani d . 1 . I
Zn 0.25471(7) -0.11222(6) 0.24758(6) 0.0443(2) Uani d . 1 . Zn
O1 0.2377(4) -0.2259(4) 0.1629(3) 0.0462(12) Uani d . 1 . O
O2 0.1616(5) -0.1526(4) 0.3112(4) 0.062(2) Uani d . 1 . O
N1 0.3023(5) -0.3460(4) 0.1020(4) 0.0449(14) Uani d . 1 . N
N2 0.0850(6) -0.2627(6) 0.3719(6) 0.070(2) Uani d . 1 . N
C1 0.3098(6) -0.2720(5) 0.1565(5) 0.046(2) Uani d . 1 . C
H1 0.3758(6) -0.2527(5) 0.1938(5) 0.055 Uiso calc R 1 . H
C2 0.3927(7) -0.3996(8) 0.1023(8) 0.082(3) Uani d . 1 . C
H2A 0.387(3) -0.413(4) 0.0402(8) 0.098 Uiso calc R 1 . H
H2B 0.398(3) -0.461(2) 0.135(4) 0.098 Uiso calc R 1 . H
H2C 0.4533(9) -0.361(2) 0.132(4) 0.098 Uiso calc R 1 . H
C3 0.2028(7) -0.3831(7) 0.0446(6) 0.067(2) Uani d . 1 . C
H3A 0.184(2) -0.437(3) 0.0748(18) 0.080 Uiso calc R 1 . H
H3B 0.2063(13) -0.405(4) -0.0127(16) 0.080 Uiso calc R 1 . H
H3C 0.1523(11) -0.3315(13) 0.033(3) 0.080 Uiso calc R 1 . H
C4 0.1397(7) -0.2361(7) 0.3231(7) 0.064(2) Uani d . 1 . C
H4 0.1639(7) -0.2859(7) 0.2950(7) 0.077 Uiso calc R 1 . H
C6 0.0454(9) -0.1903(8) 0.4161(7) 0.082(3) Uani d . 1 . C
H6A 0.092(3) -0.182(4) 0.4781(15) 0.099 Uiso calc R 1 . H
H6B -0.021(2) -0.211(2) 0.416(4) 0.099 Uiso calc R 1 . H
H6C 0.038(5) -0.1288(15) 0.384(3) 0.099 Uiso calc R 1 . H
C5 0.053(3) -0.3676(12) 0.373(3) 0.109(10) Uani d P 0.81(6) 2 C
H51 0.014(3) -0.3738(12) 0.413(3) 0.163 Uiso calc PR 0.81(6) 2 H
H52 0.113(3) -0.4085(12) 0.396(3) 0.163 Uiso calc PR 0.81(6) 2 H
H53 0.012(3) -0.3879(12) 0.312(3) 0.163 Uiso calc PR 0.81(6) 2 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn .2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'