Redetermination of the structure of μ~6~-acetonato-1:2:3κ^3^<i>C</i>^1^;4:5:6κ^3^<i>C</i>^3^-bis[nonacarbonyl-1κ^3^<i>C</i>,2κ^3^<i>C</i>,3κ^3^<i>C</i>-<i>triangulo</i>-tricobalt(3 <i>Co</i>‒<i>Co</i>)] at 128 K
Worth, G. H.; Robinson, B. H.; Simpson, J.; Acta Crystallographica Section C 49 (1993) 1367–1369; doi:10.1107/S0108270193000526

data_2001541
_publ_section_title
;Redetermination of the structure of
 \m~6~-acetonato-1:2:3\k^3^<i>C</i>^1^;4:5:6\k^3^<i>C</i>^3^-bis[nonacarbonyl-1\k^3^<i>C</i>,2\k^3^<i>C</i>,3\k^3^<i>C</i>-<i>triangulo</i>-tricobalt(3
 <i>Co</i>--<i>Co</i>)] at 128 K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1367
_journal_page_last               1369
_journal_paper_doi               10.1107/S0108270193000526
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 Co6 O19'
_chemical_formula_weight         909.82
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'SHELX76 for C and O and IntTabIV for Co.'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.775(2)
_cell_length_b                   30.857(10)
_cell_length_c                   9.698(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    128(5)
_cell_measurement_theta_max      33.2
_cell_measurement_theta_min      4.9
_cell_volume                     2925.2(13)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       \w
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3945
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.54
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Brown-black
_exptl_crystal_density_diffrn    2.04
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.66
_refine_ls_number_parameters     415
_refine_ls_number_reflns         3630
_refine_ls_R_factor_obs          0.0316
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = (\s^2^F+0.002949F^2^)^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0470
_reflns_number_observed          3630
_reflns_number_total             3792
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hl1020.cif
_cod_data_source_block           hl1020_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = (\s^2^F+0.002949F^2^)^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
(\s^2^F+0.002949F^2^)^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2925.0(10)
_cod_database_code               2001541