Adducts of nickel(II) acetylacetonate chelating with heterocyclic bases: 3-cyanopyridine and 4-cyanopyridine
Zukerman-Schpector, J.; Trindade, Antonio Carlos; Dunstan, P. O.; Acta Crystallographica Section C 56 (2000) 763–765; doi:10.1107/S0108270100004662

data_2011130
_publ_section_title
;
 Adducts of nickel(II) acetylacetonate chelating with heterocyclic
 bases: 3-cyanopyridine and 4-cyanopyridine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              763
_journal_page_last               765
_journal_paper_doi               10.1107/S0108270100004662
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni (C5 H7 O2)2 (C6 H4 N2)2]'
_chemical_formula_moiety         'C22 H22 N4 Ni O4'
_chemical_formula_sum            'C22 H22 N4 Ni O4'
_chemical_formula_weight         465.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.960(10)
_cell_angle_beta                 86.441(8)
_cell_angle_gamma                73.333(9)
_cell_formula_units_Z            1
_cell_length_a                   6.2795(6)
_cell_length_b                   9.9120(10)
_cell_length_c                   10.3920(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.87
_cell_measurement_theta_min      8.16
_cell_volume                     560.10(11)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius,1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2180
_diffrn_reflns_theta_max         25.48
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .901
_exptl_absorpt_correction_T_max  .961
_exptl_absorpt_correction_T_min  .855
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             242
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .05
_refine_diff_density_max         .277
_refine_diff_density_min         -.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          .076
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.029P)^2^+0.1589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .084
_reflns_number_gt                1605
_reflns_number_total             2059
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1082.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.029P)^2^+0.1589P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.029P)^2^+0.1589P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        560.10(9)
_cod_database_code               2011130
_cod_database_fobs_code          2011130