A bis(1-phenyl-1,3-butanedionato)nickel(II) adduct with 3-aminopyridine
Dejan-Krešimir Bučar; Ernest Meštrović; Acta Crystallographica Section E 59 (2003) m985–m987; doi:10.1107/S1600536803021111

data_2202507
_publ_section_title
;
 A bis(1-phenyl-1,3-butanedionato)nickel(II) adduct with
 3-aminopyridine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m985
_journal_page_last               m987
_journal_paper_doi               10.1107/S1600536803021111
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni (C10 H9 O2)2 (C5 H6 N2 )2 ]'
_chemical_formula_moiety         'C20 H18 Ni O4. 2(C5 H6 N2)'
_chemical_formula_sum            'C30 H30 N4 Ni O4'
_chemical_formula_weight         569.29
_chemical_name_systematic
;
Bis(1-phenyl-1,3-butandionate)bis(3-aminopyridine)nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.546(2)
_cell_length_b                   17.417(2)
_cell_length_c                   10.342(2)
_cell_measurement_reflns_used    4673
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.21
_cell_volume                     1339.1(5)
_computing_cell_refinement
;
CrysAlis CCD
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PARST97 (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD diffractometer
;
_diffrn_measurement_method       '\w scan'
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12114
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         4.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         '2 frames'
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.8616
_exptl_absorpt_correction_T_min  0.5786
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Meulenaer & de Tompa, 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.497
_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     186
_refine_ls_number_reflns         3904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.9870P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                3214
_reflns_number_total             3904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ci6276.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202507
_cod_database_fobs_code          2202507