Coordination of 12-Electron Organometallic Fragments to the Arene Ring of Nonsymmetric Group 10 POCOP Pincer Complexes
Espinosa-Jalapa, Noel Ángel; Hernández-Ortega, Simón; Le Goff, Xavier-Fredéric; Morales-Morales, David; Djukic, Jean-Pierre; Le Lagadec, Ronan; Organometallics 32 (2013) 2661–; doi:10.1021/om400147x

data_4080731
_publ_section_title
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 Coordination of 12-Electron Organometallic Fragments to the Arene Ring of
 Nonsymmetric Group 10 POCOP Pincer Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2661
_journal_paper_doi               10.1021/om400147x
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C27 H38 Cl Fe Ni O2 P2, F6 P'
_chemical_formula_sum            'C27 H38 Cl F6 Fe Ni O2 P3'
_chemical_formula_weight         751.49
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0269(14)
_cell_length_b                   13.2282(11)
_cell_length_c                   28.684(2)
_cell_measurement_reflns_used    8557
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      2.39
_cell_volume                     6460.6(9)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23A (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker Smart APEX AXS CCD area detector 01-670'
_diffrn_measurement_method       '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  0.1218
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            67751
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.8961
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL V 6.12 (Sheldrick, 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         5930
_refine_ls_number_restraints     703
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1028P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                3192
_reflns_number_total             5930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400147x_si_002.cif
_cod_data_source_block           compound-5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4080731