Bis(acetato-κ<i>O</i>)bis(2-pyridinealdoxime-κ^2^<i>N</i>,<i>N</i>')cadmium
Shirvan, Sadif A.; Haydari Dezfuli, Sara; Acta Crystallographica Section E 68 (2012) m1080–m1081; doi:10.1107/S1600536812031819

data_2236026
_publ_section_title
;
 Bis(acetato-\k<i>O</i>)bis(2-pyridinealdoxime-\k^2^<i>N</i>,<i>N</i>')cadmium
;
_journal_coeditor_code           XU5584
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1080
_journal_page_last               m1081
_journal_paper_doi               10.1107/S1600536812031819
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C2 H3 O2)2 (C6 H6 N2 O)2]'
_chemical_formula_moiety         'C16 H18 Cd1 N4 O6'
_chemical_formula_sum            'C16 H18 Cd N4 O6'
_chemical_formula_weight         474.75
_chemical_name_systematic
;
Bis(acetato-\k<i>O</i>)bis(2-pyridinealdoxime-
\k^2^<i>N</i>,<i>N</i>')cadmium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.837(6)
_cell_angle_beta                 97.994(6)
_cell_angle_gamma                114.700(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7875(6)
_cell_length_b                   9.0946(6)
_cell_length_c                   13.8873(11)
_cell_measurement_reflns_used    8165
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      1.54
_cell_volume                     960.42(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8165
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.955
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3758
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                3236
_reflns_number_total             3758
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5584.cif
_cod_data_source_block           I
_cod_original_cell_volume        960.42(12)
_cod_original_formula_sum        'C16 H18 Cd1 N4 O6'
_cod_database_code               2236026
_cod_database_fobs_code          2236026