Oxygen insertion in a carbon-phosphorus bond of the phenylethynyl-di-(tert-butyl)-phosphine bridged dicobalt complex: exploring the nature of oxygen migration using DFT.
Huang, Yi-Luen; Chang, Chin-Pei; Hong, Fung-E; Dalton transactions (Cambridge, England : 2003)  (2006) 5454–5463; doi:10.1039/b611359a

data_7007839
_publ_section_title
;
 Oxygen insertion in a carbon-phosphorus bond of the
 phenylethynyl-di-(tert-butyl)-phosphine bridged dicobalt complex:
 exploring the nature of oxygen migration using DFT.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5454
_journal_page_last               5463
_journal_paper_doi               10.1039/b611359a
_journal_year                    2006
_chemical_formula_moiety         'C45 H45 Co2 O6 P3, C H2 Cl2'
_chemical_formula_sum            'C46 H47 Cl2 Co2 O6 P3'
_chemical_formula_weight         977.51
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.728(2)
_cell_angle_beta                 104.296(3)
_cell_angle_gamma                113.131(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4267(14)
_cell_length_b                   12.4871(16)
_cell_length_c                   18.734(3)
_cell_measurement_reflns_used    3527
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.766
_cell_measurement_theta_min      2.217
_cell_volume                     2350.5(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13421
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.701649
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Tompa analytical'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                5586
_reflns_number_total             9173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611359a.txt
_cod_data_source_block           hong37m
_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_cell_volume        2350.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007839