Structure of the trigonal phase of bis(methinyltricobaltenneacarbonyl), [CCo~3~(CO)~9~]~2~
Geiser, U.; Kini, A. M.; Acta Crystallographica Section C 49 (1993) 1322–1324; doi:10.1107/S010827019300085X

data_2001521
_publ_section_title
;
 Structure of the trigonal phase of
 bis(methinyltricobaltenneacarbonyl), [CCo~3~(CO)~9~]~2~
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1322
_journal_page_last               1324
_journal_paper_doi               10.1107/S010827019300085X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 Co6 O18'
_chemical_formula_weight         881.8
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.710(2)
_cell_length_b                   9.710(2)
_cell_length_c                   25.746(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     2102.2(8)
_diffrn_measurement_device       'Nicolet P3/F'
_diffrn_measurement_method
'\w scans of width 1.2\% and rate 2-12\% min^-1^'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            4789
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 96
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.546
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_description       'distorted octahedron'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.26
_refine_ls_goodness_of_fit_obs   0.948
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1268
_refine_ls_R_factor_obs          0.025
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = \s^-2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.023
_reflns_number_observed          1268
_reflns_number_total             1475
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            hh1034.cif
_cod_data_source_block           hh1034_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = \s^-2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001521