#------------------------------------------------------------------------------
#$Date: 2019-12-25 21:57:26 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/13/2311347.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_2311347
loop_
_publ_author_name
'Afkhami, Farhad Akbari'
'Krautscheid, Harald'
'Atioğlu, Zeliha'
'Akkurt, Mehmet'
_publ_section_title
;
 Crystal structure of
 bis-{N'-[(E)-4-hy-droxy-benzyl-idene]pyridine-4-carbohydrazide-κN¹}di-iodidocadmium
 methanol disolvate.
;
_journal_coeditor_code           SJ5516
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              28
_journal_page_last               30
_journal_paper_doi               10.1107/S2056989016019575
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd I2 (C13 H11 N3 O2)2], 2C H4 O'
_chemical_formula_moiety         'C26 H22 Cd I2 N6 O4, 2(C H4 O)'
_chemical_formula_sum            'C28 H30 Cd I2 N6 O6'
_chemical_formula_weight         912.79
_chemical_name_systematic
'Bis{N'-[(E)-4-hydroxybenzylidene]pyridine-4-carbohydrazide-κN¹}diiodidocadmium methanol disolvate'
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0245(4)
_cell_length_b                   13.2482(9)
_cell_length_c                   30.4540(19)
_cell_measurement_reflns_used    428
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.87
_cell_volume                     3237.6(3)
_computing_cell_refinement
;
CELL (Stoe & Cie, 2000)
;
_computing_data_collection
;
EXPOSE (Stoe & Cie, 2000)
;
_computing_data_reduction
;
SELECT (Stoe & Cie, 2000) and INTEGRATE (Stoe & Cie,
2000)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT-2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Stoe IPDS1'
_diffrn_measurement_method       'phi scan'
_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  0.0000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3511
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_T_max  0.4533
_exptl_absorpt_correction_T_min  0.3371
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Stoe XRED32 (Stoe & Cie, 2000)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.682
_refine_diff_density_min         -1.469
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001XFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3511
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0655P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2542
_reflns_number_total             3511
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj5516sup1.cif
_cod_data_source_block           I
_cod_database_code               2311347
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,1/2-z
7 1/2-x,1/2+y,z
8 x,-y,1/2+z
loop_
_atom_site_type_symbol
_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
I I1 -0.24029(5) 0.11226(3) 0.20424(2) 0.05550(10) Uani d . 1.000
Cd Cd1 0.00000 0.20717(2) 0.25000 0.02500(10) Uani d STP 1.000
O O1 0.3473(4) 0.62436(18) 0.12617(10) 0.0359(9) Uani d . 1.000
O O2 1.0000(4) 0.70774(18) -0.10066(9) 0.0310(8) Uani d D 1.000
N N1 0.1497(5) 0.3244(2) 0.21085(10) 0.0284(10) Uani d . 1.000
N N2 0.5039(5) 0.4973(2) 0.09734(10) 0.0263(9) Uani d . 1.000
N N3 0.5712(5) 0.5598(2) 0.06532(10) 0.0269(10) Uani d . 1.000
C C1 0.0746(6) 0.4087(3) 0.19639(12) 0.0295(11) Uani d . 1.000
C C2 0.1550(5) 0.4791(3) 0.17078(12) 0.0280(11) Uani d . 1.000
C C3 0.3166(5) 0.4612(2) 0.15733(12) 0.0247(10) Uani d . 1.000
O O3 0.6488(4) 0.3011(2) 0.09399(12) 0.0431(11) Uani d D 1.000
C C4 0.3962(6) 0.3747(3) 0.17287(13) 0.0302(11) Uani d . 1.000
C C5 0.3096(6) 0.3093(3) 0.19927(13) 0.0319(13) Uani d . 1.000
C C6 0.3943(5) 0.5354(2) 0.12611(12) 0.0262(10) Uani d . 1.000
C C7 0.6539(5) 0.5138(3) 0.03593(12) 0.0265(10) Uani d . 1.000
C C8 0.7372(5) 0.5675(3) -0.00022(11) 0.0244(10) Uani d . 1.000
C C9 0.7230(5) 0.6713(3) -0.00636(13) 0.0290(13) Uani d . 1.000
C C10 0.8101(6) 0.7194(3) -0.03945(13) 0.0293(13) Uani d . 1.000
C C11 0.9119(5) 0.6642(2) -0.06770(11) 0.0230(10) Uani d . 1.000
C C12 0.9264(6) 0.5601(3) -0.06211(12) 0.0263(10) Uani d . 1.000
C C13 0.8388(5) 0.5132(3) -0.02870(12) 0.0268(13) Uani d . 1.000
C C14 0.5662(7) 0.2065(3) 0.09320(17) 0.0450(16) Uani d . 1.000
H H1 -0.03730 0.42000 0.20410 0.0350 Uiso c RU 1.000
H H2 0.10030 0.53890 0.16250 0.0340 Uiso c RU 1.000
H H2N 0.541(6) 0.444(4) 0.0984(14) 0.0320 Uiso d U 1.000
H H2O 0.967(7) 0.765(2) -0.1033(17) 0.0460 Uiso d DU 1.000
H H4 0.50760 0.36150 0.16530 0.0360 Uiso c RU 1.000
H H5 0.36440 0.25140 0.20980 0.0380 Uiso c RU 1.000
H H7 0.66220 0.44310 0.03730 0.0320 Uiso c RU 1.000
H H9 0.65340 0.70910 0.01220 0.0350 Uiso c RU 1.000
H H10 0.80070 0.78960 -0.04290 0.0350 Uiso c RU 1.000
H H12 0.99500 0.52210 -0.08090 0.0320 Uiso c RU 1.000
H H13 0.84820 0.44290 -0.02520 0.0320 Uiso c RU 1.000
H H3O 0.748(3) 0.294(5) 0.095(2) 0.0650 Uiso d DU 1.000
H H14A 0.62690 0.15860 0.11120 0.0670 Uiso c RU 1.000
H H14B 0.56100 0.18190 0.06320 0.0670 Uiso c RU 1.000
H H14C 0.45410 0.21430 0.10460 0.0670 Uiso c RU 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I1 Cd1 N1 . . 114.95(8) y
I1 Cd1 I1 . 4_555 124.29(2) y
I1 Cd1 N1 . 4_555 102.12(9) y
I1 Cd1 N1 4_555 . 102.12(9) y
N1 Cd1 N1 . 4_555 94.92(11) y
I1 Cd1 N1 4_555 4_555 114.95(8) y
Cd1 N1 C1 . . 119.9(3) no
Cd1 N1 C5 . . 122.3(2) no
C1 N1 C5 . . 117.7(3) no
N3 N2 C6 . . 119.3(3) no
C11 O2 H2O . . 108(4) no
N2 N3 C7 . . 114.3(3) no
N1 C1 C2 . . 122.6(4) no
C1 C2 C3 . . 119.5(4) no
C6 N2 H2N . . 125(3) no
N3 N2 H2N . . 115(3) no
C2 C3 C4 . . 118.1(3) no
C2 C3 C6 . . 117.7(3) no
C4 C3 C6 . . 124.2(4) no
C3 C4 C5 . . 119.1(4) no
N1 C5 C4 . . 122.9(4) no
N2 C6 C3 . . 116.1(3) no
O1 C6 C3 . . 119.7(3) no
O1 C6 N2 . . 124.0(3) no
N3 C7 C8 . . 122.2(4) no
C7 C8 C9 . . 122.7(3) no
C7 C8 C13 . . 118.9(4) no
C9 C8 C13 . . 118.4(3) no
C8 C9 C10 . . 120.8(4) no
C9 C10 C11 . . 120.3(4) no
O2 C11 C12 . . 117.9(3) no
O2 C11 C10 . . 122.6(3) no
C10 C11 C12 . . 119.5(3) no
C11 C12 C13 . . 119.4(4) no
C8 C13 C12 . . 121.6(4) no
N1 C1 H1 . . 119.00 no
C2 C1 H1 . . 119.00 no
C1 C2 H2 . . 120.00 no
C3 C2 H2 . . 120.00 no
C14 O3 H3O . . 111(5) no
C5 C4 H4 . . 121.00 no
C3 C4 H4 . . 120.00 no
N1 C5 H5 . . 119.00 no
C4 C5 H5 . . 119.00 no
C8 C7 H7 . . 119.00 no
N3 C7 H7 . . 119.00 no
C8 C9 H9 . . 120.00 no
C10 C9 H9 . . 120.00 no
C11 C10 H10 . . 120.00 no
C9 C10 H10 . . 120.00 no
C11 C12 H12 . . 120.00 no
C13 C12 H12 . . 120.00 no
C8 C13 H13 . . 119.00 no
C12 C13 H13 . . 119.00 no
O3 C14 H14A . . 110.00 no
O3 C14 H14B . . 109.00 no
O3 C14 H14C . . 109.00 no
H14A C14 H14B . . 110.00 no
H14A C14 H14C . . 109.00 no
H14B C14 H14C . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cd1 . 2.6909(5) y
Cd1 I1 4_555 2.6909(5) y
Cd1 N1 . 2.297(3) y
Cd1 N1 4_555 2.297(3) y
O1 C6 . 1.237(4) no
O2 C11 . 1.357(4) no
N1 C1 . 1.343(5) no
N1 C5 . 1.346(6) no
N2 N3 . 1.389(4) no
N2 C6 . 1.340(5) no
O2 H2O . 0.81(3) no
N3 C7 . 1.270(5) no
C1 C2 . 1.376(6) no
C2 C3 . 1.380(6) no
N2 H2N . 0.77(5) no
C3 C4 . 1.395(5) no
C3 C6 . 1.503(5) no
O3 C14 . 1.418(5) no
C4 C5 . 1.371(6) no
C7 C8 . 1.471(5) no
C8 C13 . 1.391(5) no
C8 C9 . 1.393(6) no
C9 C10 . 1.382(6) no
C10 C11 . 1.394(5) no
C11 C12 . 1.395(5) no
C12 C13 . 1.384(6) no
C1 H1 . 0.9400 no
C2 H2 . 0.9400 no
O3 H3O . 0.80(3) no
C4 H4 . 0.9400 no
C5 H5 . 0.9400 no
C7 H7 . 0.9400 no
C9 H9 . 0.9400 no
C10 H10 . 0.9400 no
C12 H12 . 0.9400 no
C13 H13 . 0.9400 no
C14 H14A . 0.9700 no
C14 H14B . 0.9700 no
C14 H14C . 0.9700 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2N O3 . 0.77(5) 2.09(5) 2.849(4) 174(4) yes
O2 H2O O1 3_565 0.81(3) 1.89(4) 2.656(4) 159(5) yes
O3 H3O O2 5_765 0.80(3) 2.03(2) 2.828(5) 173(4) yes
C4 H4 O3 . 0.94 2.58 3.291(5) 133 yes
C7 H7 O3 . 0.94 2.56 3.327(5) 140 yes
C1 H1 I1 7_455 0.94 3.11 3.811(4) 133 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
I1 Cd1 N1 C1 . 66.6(3) no
I1 Cd1 N1 C1 4_555 -156.1(3) no
N1 Cd1 N1 C1 4_555 -39.2(3) no
I1 Cd1 N1 C5 . -109.3(3) no
I1 Cd1 N1 C5 4_555 28.1(3) no
N1 Cd1 N1 C5 4_555 144.9(3) no
C1 N1 C5 C4 . -1.5(6) no
Cd1 N1 C1 C2 . -176.4(3) no
C5 N1 C1 C2 . -0.4(6) no
Cd1 N1 C5 C4 . 174.5(3) no
C6 N2 N3 C7 . -170.1(4) no
N3 N2 C6 O1 . 0.2(6) no
N3 N2 C6 C3 . 175.1(3) no
N2 N3 C7 C8 . -178.8(4) no
N1 C1 C2 C3 . 3.3(6) no
C1 C2 C3 C6 . 174.6(3) no
C1 C2 C3 C4 . -4.3(5) no
C4 C3 C6 N2 . 31.2(5) no
C2 C3 C6 O1 . 27.7(5) no
C2 C3 C4 C5 . 2.5(6) no
C6 C3 C4 C5 . -176.2(4) no
C2 C3 C6 N2 . -147.5(4) no
C4 C3 C6 O1 . -153.5(4) no
C3 C4 C5 N1 . 0.4(6) no
N3 C7 C8 C9 . -4.1(6) no
N3 C7 C8 C13 . 173.8(4) no
C7 C8 C9 C10 . 176.7(4) no
C13 C8 C9 C10 . -1.2(6) no
C7 C8 C13 C12 . -177.1(4) no
C9 C8 C13 C12 . 0.9(6) no
C8 C9 C10 C11 . 1.0(6) no
C9 C10 C11 O2 . -180.0(4) no
C9 C10 C11 C12 . -0.5(6) no
O2 C11 C12 C13 . 179.8(4) no
C10 C11 C12 C13 . 0.3(6) no
C11 C12 C13 C8 . -0.5(6) no
