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_2011129
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.019(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8295(6)
_cell_length_b                   19.3334(18)
_cell_length_c                   8.1244(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.93
_cell_measurement_theta_min      8.89
_cell_volume                     1105.2(2)
_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       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2737
_diffrn_reflns_theta_max         27.47
_diffrn_standards_decay_%        .8
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .913
_exptl_absorpt_correction_T_max  .956
_exptl_absorpt_correction_T_min  .839
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             484.0
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .05
_refine_diff_density_max         .266
_refine_diff_density_min         -.593
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .953
_refine_ls_R_factor_all          .201
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .115
_reflns_number_gt                1131
_reflns_number_total             2529
_reflns_threshold_expression     F^2^>2\sF^2^
_cod_data_source_file            gs1082.cif
_cod_data_source_block           I
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0418P)^2^] 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^)+(0.0418P)^2^]
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        1105.16(19)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2011129
_cod_database_fobs_code          2011129