Crystal structure of bis-{<i>N</i>'-[(<i>E</i>)-4-hy-droxy-benzyl-idene]pyridine-4-carbohydrazide-κ<i>N</i><sup>1</sup>}di-iodidocadmium methanol disolvate.
Afkhami, Farhad Akbari; Krautscheid, Harald; Atioğlu, Zeliha; Akkurt, Mehmet; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 28–30; doi:10.1107/S2056989016019575

data_2311347
_publ_section_title
;
 Crystal structure of
 bis-{<i>N</i>'-[(<i>E</i>)-4-hy-droxy-benzyl-idene]pyridine-4-carbohydrazide-\k<i>N</i><sup>1</sup>}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{<i>N</i>'-[(<i>E</i>)-4-hydroxybenzylidene]pyridine-4-carbohydrazide-\k<i>N</i>^1^}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
;
<i>SELECT</i> (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, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT-2014 (Sheldrick, 2015<i>a</i>)
;
_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+0.001XFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014 (Sheldrick, 2015<i>b</i>)
;
_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/[\s^2^(Fo^2^)+(0.0655P)^2^] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
_cod_data_source_file            sj5516sup1.cif
_cod_data_source_block           I
_cod_database_code               2311347