Synthesis of [POCOP]-Pincer Iron and Cobalt Complexes via Csp3-H Activation and Catalytic Application of Iron Hydride in Hydrosilylation Reactions
huang, shaofeng; zhao, hua; Li, Xiaoyan; wang, lin; Sun, Hongjian; RSC Adv.  (2015) –; doi:10.1039/C5RA00072F

data_7219381
_publ_section_title
;
 Synthesis of [POCOP]-Pincer Iron and Cobalt Complexes via Csp3-H
 Activation and Catalytic Application of Iron Hydride in Hydrosilylation
 Reactions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA00072F
_journal_year                    2015
_chemical_formula_sum            'C59 H79 Co O2 P4'
_chemical_formula_weight         1003.03
_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
_audit_update_record
;
2014-01-09 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                94.511(3)
_cell_angle_beta                 104.832(2)
_cell_angle_gamma                91.585(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4365(16)
_cell_length_b                   13.4615(19)
_cell_length_c                   19.727(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3178.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.1392
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16636
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.405
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_platon_squeeze_details
;
;
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11687
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                6360
_reflns_number_total             11687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra00072f2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219381