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#$Date: 2022-09-28 16:56:03 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/11/2001161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001161
loop_
_publ_author_name
'Freer, A. A.'
'McDermott, G.'
'Melville, J. C.'
'Robins, D. J.'
_publ_section_title
;
 Structure of diiodobis(1-pyrroline)zine(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2115
_journal_page_last               2117
_journal_paper_doi               10.1107/S010827019300544X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H14 I2 N2 Zn'
_chemical_formula_weight         457.4
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.351(2)
_cell_length_b                   9.734(2)
_cell_length_c                   12.090(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1335.8(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1703
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.43
_exptl_absorpt_correction_T_max  1.46
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   'empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.27
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.83
_refine_diff_density_min         -2.04
_refine_ls_goodness_of_fit_obs   3.2
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1257
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          1257
_reflns_number_total             1545
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            al1044.cif
_cod_data_source_block           al1044_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1335.8(5)
_cod_database_code               2001161
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn(1) .01069(7) .25000 .34742(7) .020
I(1) .02501(4) .02219(5) .24298(4) .034
N(1) .1443(5) .2500 .4588(6) .021
N(1') -.1383(6) .2500 .4396(5) .021
C(2) .1350(7) .2500 .5643(7) .024
C(3) .2534(9) .2500 .6245(8) .035
C(4) .3422(8) .2500 .5296(8) .035
C(5) .2676(7) .2500 .4203(7) .035
C(2') -.1972(6) .1333(8) .4744(6) .043
C(3') -.3024(7) .1713(9) .5409(7) .053
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
I(1) Zn(1) N(1) 106.30(10) yes
N(1) Zn(1) N(1') 105.0(3) yes
Zn(1) N(1) C(5) 120.0(6) yes
Zn(1) N(1') C(2') 124.8(4) yes
C(2) C(3) C(4) 102.9(8) yes
N(1) C(5) C(4) 104.3(7) yes
I(1) Zn(1) N(1') 108.90(10) yes
Zn(1) N(1) C(2) 126.8(6) yes
C(2) N(1) C(5) 113.2(7) yes
N(1) C(2) C(3) 113.7(8) yes
C(3) C(4) C(5) 106.0(7) yes
N(1') C(2') C(3') 110.4(7) yes
C(2') N(1') C(2')^*^ 110.4(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn(1) I(1) 2.5570(10) yes
Zn(1) N(1') 2.025(7) yes
N(1) C(5) 1.474(10) yes
C(2) C(3) 1.528(13) yes
C(4) C(5) 1.569(13) yes
Zn(1) N(1) 2.029(7) yes
N(1) C(2) 1.280(11) yes
N(1') C(2') 1.384(9) yes
C(3) C(4) 1.528(14) yes
C(2') C(3') 1.486(11) yes
C(3') C(3')^*^ 1.533(13) yes
