(Tetramethylcyclobutadiene)cobalt Complexes with Phosphacarborane Ligands†
Mutseneck, Elena V.; Perekalin, Dmitry S.; Holub, Josef; Starikova, Zoya A.; Petrovskii, Pavel V.; Zanello, Piero; Corsini, Maddalena; Štíbr, Bohumil; Kudinov, Alexander R.; Organometallics 25 (2006) 2419–; doi:10.1021/om050653u

data_4074628
_publ_section_title
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 (Tetramethylcyclobutadiene)cobalt Complexes with Phosphacarborane
 Ligands&#x2020;
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2419
_journal_paper_doi               10.1021/om050653u
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C10 H22 B8 Co P'
_chemical_formula_weight         318.66
_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                 101.582(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1760(17)
_cell_length_b                   16.922(4)
_cell_length_c                   13.252(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1576.5(6)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Syntex P21'
_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      163(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Syntex P21'
_diffrn_measurement_method       '\q/2\q 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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3108
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.87
_diffrn_standards_interval_count ?98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2840
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.777
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0255P)^2^+1.1737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                2451
_reflns_number_total             2840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050653usi20050729_123531.cif
_cod_data_source_block           fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1576.4(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4074628