Dipolar Sesquifulvalene Compounds with (Tetraaryl-η4-cyclobutadiene)(η5- cyclopentadienediyl)cobalt(I) Complex Units as Electron Donors
Dabek, Sven; Prosenc, Marc Heinrich; Heck, Jürgen; Organometallics 31 (2012) 6911–; doi:10.1021/om300710x

data_4079395
_publ_section_title
;
 Dipolar Sesquifulvalene Compounds with
 (Tetraaryl-\h4-cyclobutadiene)(\h5- cyclopentadienediyl)cobalt(I) Complex
 Units as Electron Donors
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              6911
_journal_paper_doi               10.1021/om300710x
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C47 H42 Cl2 Co F6 P'
_chemical_formula_weight         881.61
_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
_audit_update_record
;
2012-07-12 # Formatted by publCIF
;
_cell_angle_alpha                86.24(3)
_cell_angle_beta                 79.13(3)
_cell_angle_gamma                88.55(3)
_cell_formula_units_Z            2
_cell_length_a                   11.969(2)
_cell_length_b                   12.806(3)
_cell_length_c                   13.689(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      23
_cell_volume                     2055.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Hilger Y290'
_diffrn_measurement_method       \w2\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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.1556
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6780
_diffrn_reflns_theta_full        22.55
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.27
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.7379
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0022(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0592P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                3015
_reflns_number_total             5405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300710x_si_002.cif
_cod_data_source_block           sd2
_cod_original_cell_volume        2055.8(7)
_cod_database_code               4079395