<i>trans</i>-Bis(acetylacetonato-<i>O</i>,<i>O</i>')(3-methylpyridine-<i>N</i>)nitrocobalt(III)
Miyazaki, Hiroki; Tsuchimoto, Masanobu; Ohba, Shigeru; Acta Crystallographica Section C 54 (1998) 46–47; doi:10.1107/S0108270197012699

data_2006978
_publ_section_title
<i>trans</i>-Bis(acetylacetonato-<i>O</i>,<i>O</i>')(3-methylpyridine-<i>N</i>)nitrocobalt(III)
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              46
_journal_page_last               47
_journal_paper_doi               10.1107/S0108270197012699
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co (C5 H7 O2)2 (C6 H7 N) (N O2)]'
_chemical_formula_moiety         'C16 H21 Co N2 O6'
_chemical_formula_sum            'C16 H21 Co N2 O6'
_chemical_formula_weight         396.29
_chemical_name_systematic
;
trans-Bis(acetylacetonato)(3-methylpyridine)nitrocobalt(III)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source
'International Tables for X-ray Crystallography (Vol. IV)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.451(3)
_cell_length_b                   14.746(3)
_cell_length_c                   9.402(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    299
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.3
_cell_volume                     1864.9(8)
_computing_cell_refinement       ' AFC/MSC Diffractometer Control System'
_computing_data_collection
' AFC/MSC Diffractometer Control System (Rigaku Corporation, 1993)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    CRYSTAN-GM
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution
' CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1996)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2815
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, Leiserowitz & Rabinovich, 1965)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1955
_refine_ls_R_factor_obs          .048
_refine_ls_shift/esd_max         0.047
_refine_ls_shift/esd_mean        0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000225F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .041
_reflns_number_observed          1955
_reflns_number_total             2815
_reflns_threshold_expression     '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            ta1185.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 17 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 n m a       '
_cod_database_code               2006978