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_4069153
_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_sum            'C30 H43 Cr O4 P Si'
_chemical_formula_weight         578.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 108.11(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.813(1)
_cell_length_b                   17.070(1)
_cell_length_c                   13.084(1)
_cell_measurement_reflns_used    7553
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      0.41
_cell_volume                     3144.5(4)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       18
_diffrn_reflns_number            21961
_diffrn_reflns_theta_full        30.42
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.9095
_exptl_absorpt_correction_T_min  0.8301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         9291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0888P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                4693
_reflns_number_total             9291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900057a_si_001.cif
_cod_data_source_block           fro3932
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4069153