P-Coligand Tuning of the Haptotropic Metal Migration in Phenanthrene Chromium Complexes
Joistgen, Oliver; Pfletschinger, Anja; Ciupka, Jan; Dolg, Michael; Nieger, Martin; Schnakenburg, Gregor; Fröhlich, Roland; Kataeva, Olga; Dötz, Karl Heinz; Organometallics 28 (2009) 3473–; doi:10.1021/om900057a

data_4069158
_publ_section_title
;
 P-Coligand Tuning of the Haptotropic Metal Migration in Phenanthrene
 Chromium Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3473
_journal_paper_doi               10.1021/om900057a
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C45 H49 Cr O4 P Si'
_chemical_formula_sum            'C45 H49 Cr O4 P Si'
_chemical_formula_weight         764.90
_chemical_name_systematic
; 
 Dicarbonyl(triphenylphosphane)[(eta-6-4b,5,6,7,8,8a)-1-tert-butyldimethyl-
 siloxy-2,3-diethyl-4-methoxyphenanthrene]chromium 
;
_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                88.580(2)
_cell_angle_beta                 75.167(2)
_cell_angle_gamma                73.085(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9334(3)
_cell_length_b                   14.0088(5)
_cell_length_c                   17.0355(8)
_cell_measurement_reflns_used    4986
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1968.88(14)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    xp
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16563
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                4526
_reflns_number_total             6924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900057a_si_002.cif
_cod_data_source_block           doe317_compound_10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1968.88(13)
_cod_database_code               4069158