A Novel Copper Cobalt Inorganometallic Cluster. Synthesis, Structure and Bonding Analysis of Cu3{μ2-(CCHCo2(CO)6)}3
Andrés Vega; Víctor Calvo; Evgenia Spodine; Antonio Zárate; Víctor Fuenzalida; Jean-Yves Saillard; Inorganic Chemistry 41 (2002) 3389–3395; doi:10.1021/ic020117j

data_4318168
_publ_section_title
;
 A Novel Copper Cobalt Inorganometallic Cluster. Synthesis, Structure and
 Bonding Analysis of Cu3{\m2-(CCHCo2(CO)6)}3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3389
_journal_page_last               3395
_journal_paper_doi               10.1021/ic020117j
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C24 H3 Co6 Cu3 O18'
_chemical_formula_weight         1123.46
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                79.74(4)
_cell_angle_beta                 84.61(3)
_cell_angle_gamma                78.38(4)
_cell_formula_units_Z            2
_cell_length_a                   9.139(3)
_cell_length_b                   12.077(7)
_cell_length_c                   16.370(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1738.3(14)
_computing_cell_refinement       'P3/P4-PC (Siemens,1991)'
_computing_data_collection       'P3/P4-PC (Siemens,1991)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1991)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1993)'
_computing_publication_material  'XCIF in SHELXTL/PC (Sheldrick, 1993)'
_computing_structure_refinement  'XL in SHELXTL/PC (Sheldrick, 1993)'
_computing_structure_solution    'XS in SHELXTL/PC (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m Diffractometer'
_diffrn_measurement_method       \q/2\q
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.1162
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6581
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.656
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   \y-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.992
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6055
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_obs          0.0672
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1859
_refine_ls_wR_factor_obs         0.1430
_reflns_number_observed          3287
_reflns_number_total             6157
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020117j.cif
_cod_data_source_block           andres
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'N' changed to 'n'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (213
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (15 times).

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(21 time).

'_geom_bond_publ_flag' value 'N' changed to 'n' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (48 times).

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1738.1(13)
_cod_database_code               4318168