Monomeric bis(2,4-pentanedionato)cobalt(II)
John Burgess; John Fawcett; David R. Russell; Syeda R. Gilani; Acta Crystallographica Section C 56 (2000) 649–650; doi:10.1107/S0108270100003176

data_2011003
_publ_section_title
;
 Monomeric bis(2,4-pentanedionato)cobalt(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              649
_journal_page_last               650
_journal_paper_doi               10.1107/S0108270100003176
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co(C5 H7 O2)2]'
_chemical_formula_moiety         'C10 H14 Co O4'
_chemical_formula_sum            'C10 H14 Co O4'
_chemical_formula_weight         257.14
_chemical_name_systematic
;
Bis-(2,4-pentanedionato)cobalt(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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.276(2)
_cell_length_b                   4.6770(10)
_cell_length_c                   11.296(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      12.35
_cell_measurement_theta_min      5.71
_cell_volume                     542.49(18)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Bruker P4 diffractometer'
_diffrn_measurement_method       'omega scan'
_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  .0273
_diffrn_reflns_av_sigmaI/netI    .0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1410
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  .91
_exptl_absorpt_correction_T_min  .55
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
548 psi scan data (XEMP; SHELXL-97), merging R 0.123 before correction and
0.044 after correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             266
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .08
_refine_diff_density_max         .976
_refine_diff_density_min         -1.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          .0626
_refine_ls_R_factor_gt           .0515
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0983P)^2^+0.1697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1397
_reflns_number_gt                787
_reflns_number_total             956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1084.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.

'_exptl_absorpt_correction_type' value 'psi scan'
changed to 'psi-scan' 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               2011003