Linking Two Alkyne-Bridged Dicobalt Complexes via a Urea-Based Ligand: Synthesis and Spectroscopic and Structural Characterization of {[Co2(CO)6(μ-HC\τbC-)]-CH2NH}2CO
Fung-E Hong; Yu-Tain Tsai; Chang; Bao-Tsan Ko; Inorganic Chemistry 40 (2001) 5487–5488; doi:10.1021/ic010071e

data_4320372
_publ_section_title
;
 Linking Two Alkyne-Bridged Dicobalt Complexes via a Urea-Based Ligand:
 Synthesis and Spectroscopic and Structural Characterization of
 {[Co2(CO)6(\m-HC\\tbC-)]-CH2NH}2CO
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5487
_journal_page_last               5488
_journal_paper_doi               10.1021/ic010071e
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C12 H5 Co3 O9'
_chemical_formula_weight         469.95
_chemical_name_systematic
;
  ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.196(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.973(5)
_cell_length_b                   25.880(17)
_cell_length_c                   8.781(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1677.6(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.3590
_diffrn_reflns_av_sigmaI/netI    0.2753
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9597
_diffrn_reflns_theta_full        26.16
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_refine_diff_density_max         0.745
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.2101
_refine_ls_R_factor_gt           0.1050
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2830
_reflns_number_gt                1094
_reflns_number_total             3310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010071e_2.cif
_cod_data_source_block           tytu6m
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1677.7(19)
_cod_database_code               4320372