Electronic communication through a poly-yne carbonyldicobalt complex containing an open linear triosmium cluster
Arnanz, Avelina; Marcos, María-Luisa; Delgado, Salomé; González-Velasco, Jaime; Moreno, Consuelo; Dalton Transactions  (2009) 168–176; doi:10.1039/b812195h

data_7000175
_publ_section_title
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 Electronic communication through a poly-yne carbonyldicobalt complex
 containing an open linear triosmium cluster
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              168
_journal_page_last               176
_journal_paper_doi               10.1039/b812195h
_journal_year                    2009
_chemical_formula_moiety
3,3'-[Co2(CO)4(dmpm){(SiMe3C2)}]-C4H2S]2-4,4'-(CC)2
_chemical_formula_sum            'C40 H50 Co4 O8 P4 S2 Si2'
_chemical_formula_weight         1138.70
_chemical_name_common
;
1,4-(Bis-4,4'-
(tetracarbonyl(bisdimethylphosphinemethane)dicobalt) -3,3'-
(trimethylsilylethynyl)thiophene))-1,3-butadiyne
;
_chemical_name_systematic
;
1,4-[Bis-4,4'-(tetracarbonyl(bisdimethylphosphinemethane)dicobalt)
-3,3'-(trimethylsilylethynyl)thiophene)]-1,3-butadiyne
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.175(1)
_cell_angle_beta                 81.542(1)
_cell_angle_gamma                70.015(1)
_cell_formula_units_Z            1
_cell_length_a                   9.0069(1)
_cell_length_b                   10.3126(1)
_cell_length_c                   14.5585(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.59
_cell_measurement_theta_min      4.52
_cell_volume                     1256.76(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7855
_diffrn_reflns_theta_full        65.28
_diffrn_reflns_theta_max         65.28
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    12.975
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.2546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                3656
_reflns_number_total             3927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812195h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000175