Bis{(μ-acetato)[μ-bis(salicylidene)-1,3-propanediaminato](<i>N</i>,<i>N</i>-dimethylformamide)nickel(II)}cadmium(II)
Ülkü, Dinçer; Tahir, M. Nawaz; Atakol, Orhan; Nazir, Hasan; Acta Crystallographica Section C 53 (1997) 872–874; doi:10.1107/S0108270197002047

data_2006281
_publ_section_title
Bis{(\m-acetato)[\m-bis(salicylidene)-1,3-propanediaminato](<i>N</i>,<i>N</i>-dimethylformamide)nickel(II)}cadmium(II)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              872
_journal_page_last               874
_journal_paper_doi               10.1107/S0108270197002047
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Cd Ni2 (C2 H3 O2)2 (C17 H16 N2 O2)2 (C3 H7 NO)2]'
_chemical_formula_moiety
'[Cd (C2 H3 O2)2 {Ni (C3 H7 NO) (C17 H16 N2 O2)}2]'
_chemical_formula_sum            'C44 H52 Cd N6 Ni2 O10'
_chemical_formula_weight         1054.759
_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_type_scat_source           IntTabIV
_cell_angle_alpha                112.870(2)
_cell_angle_beta                 100.174(3)
_cell_angle_gamma                90.257(2)
_cell_formula_units_Z            1
_cell_length_a                   9.616(2)
_cell_length_b                   10.672(2)
_cell_length_c                   12.344(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18.09
_cell_measurement_theta_min      17.90
_cell_volume                     1145.1(4)
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SIMPEL MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4097
_diffrn_reflns_theta_max         24.66
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        -0.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3170
_refine_ls_R_factor_obs          .022
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
w = 4F^2^/[\s(I)^2^+(PF^2^)^2^], if F^2^ < cutoff[\s(I)^2^+(pF^2^)^2^]
then the reflection is omitted (p = 0.04, cutoff = 3.0)
;
_refine_ls_wR_factor_obs         .031
_reflns_number_observed          3270
_reflns_number_total             3867
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1135.cif
_cod_data_source_block           nicdasitat
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1145.2(6)
_cod_database_code               2006281