Synthesis and Characterization of Zirconium and Iron Complexes Containing Substituted Indenyl Ligands: Evaluation of Steric and Electronic Parameters
Bradley, Christopher A.; Flores-Torres, Samuel; Lobkovsky, Emil; Abruña, Hector D.; Chirik, Paul J.; Organometallics 23 (2004) 5332–; doi:10.1021/om0495675

data_4076300
_publ_section_title
;
 Synthesis and Characterization of Zirconium and Iron Complexes Containing
 Substituted Indenyl Ligands:&#x00A0; Evaluation of Steric and Electronic
 Parameters
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5332
_journal_paper_doi               10.1021/om0495675
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C30 H46 Fe Si4'
_chemical_formula_weight         574.88
_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                 118.391(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.484(4)
_cell_length_b                   10.233(2)
_cell_length_c                   18.659(4)
_cell_measurement_reflns_used    4891
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.18
_cell_volume                     3272.8(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker 1K CCD area detector'
_diffrn_measurement_method       '0.3 deg. 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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5735
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.8350
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat rod'
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.509
_refine_ls_shift/su_mean         0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.7376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                2462
_reflns_number_total             3149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0495675si20040614_092711.cif
_cod_data_source_block           cb19
_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        3273.0(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4076300