Crystal structure of bis(acetato-κ<i>O</i>)bis(pyridine-2-carboxamide oxime-κ^2^<i>N</i>,<i>N</i>')cadmium ethanol disolvate
Liu, Jiyong; Acta Crystallographica Section E 70 (2014) 142–144; doi:10.1107/S1600536814017978

data_2239925
_publ_section_title
;
 Crystal structure of bis(acetato-\k<i>O</i>)bis(pyridine-2-carboxamide
 oxime-\k^2^<i>N</i>,<i>N</i>')cadmium ethanol disolvate
;
_journal_coeditor_code           BG2533
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              142
_journal_page_last               144
_journal_paper_doi               10.1107/S1600536814017978
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C2 H3 O2)2 (C6 H7 N3 O)2], 2C2 H6 O'
_chemical_formula_moiety         'C16 H20 Cd N6 O6, 2(C2 H6 O)'
_chemical_formula_sum            'C20 H32 Cd N6 O8'
_chemical_formula_weight         596.92
_chemical_name_systematic
;
Bis(acetato-\k<i>O</i>)bis(pyridine-2-carboxamide
oxime-\k^2^<i>N</i>,<i>N</i>')cadmium ethanol disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.746(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.894(3)
_cell_length_b                   10.9654(17)
_cell_length_c                   15.0212(16)
_cell_measurement_reflns_used    1816
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.5996
_cell_measurement_theta_min      2.9303
_cell_volume                     2616.7(7)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2011)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'Olex2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5661
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                2017
_reflns_number_total             2400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2533sup1.cf
_cod_data_source_block           I
_cod_database_code               2239925
_cod_database_fobs_code          2239925