Yttrium Complexes of a Phenanthrene-Fused Cyclopentadienyl: Synthetic, Structural, and Reactivity Studies
Sun, Jianlong; Berg, David J.; Twamley, Brendan; Organometallics 27 (2008) 683–; doi:10.1021/om7007343

data_4070565
_publ_section_title
;
 Yttrium Complexes of a Phenanthrene-Fused Cyclopentadienyl: Synthetic,
 Structural, and Reactivity Studies
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              683
_journal_paper_doi               10.1021/om7007343
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C68 H86 O2 Si4 Y2, C7 H8'
_chemical_formula_sum            'C75 H94 O2 Si4 Y2'
_chemical_formula_weight         1317.68
_chemical_name_common            'C68 H86 O2 Si4 Y2, C7 H8'
_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                 100.724(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5591(12)
_cell_length_b                   24.499(3)
_cell_length_c                   27.461(3)
_cell_measurement_reflns_used    8747
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      2.24
_cell_volume                     6979.7(14)
_computing_cell_refinement       'Bruker SAINTPlus v. 6.450'
_computing_data_collection       'Bruker SMART v. 5.630'
_computing_data_reduction        'Bruker SAINTPlus v. 6.450'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.10'
_diffrn_ambient_temperature      89(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            104015
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  0.8863
_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         12642
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0420P)^2^+2.4966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                9600
_reflns_number_total             12642
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om7007343-file004.cif
_cod_data_source_block           bt832
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6979.7(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4070565