Iron, Ruthenium, and Osmium Complexes Supported by the Bis(silyl) Chelate Ligand (9,9-Dimethylxanthene-4,5-diyl)bis(dimethylsilyl): Synthesis, Characterization, and Reactivity
Minglana, Jim Josephus G.; Okazaki, Masaaki; Hasegawa, Kenji; Luh, Lung-Shiang; Yamahira, Nobukazu; Komuro, Takashi; Ogino, Hiroshi; Tobita, Hiromi; Organometallics 26 (2007) 5859–; doi:10.1021/om700720s

data_4073911
_publ_section_title
;
 Iron, Ruthenium, and Osmium Complexes Supported by the Bis(silyl) Chelate
 Ligand (9,9-Dimethylxanthene-4,5-diyl)bis(dimethylsilyl):&#x00A0;
 Synthesis, Characterization, and Reactivity
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_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5859
_journal_paper_doi               10.1021/om700720s
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C23 H24 Fe O5 Si2'
_chemical_formula_sum            'C23 H24 Fe O5 Si2'
_chemical_formula_weight         492.46
_chemical_name_common            2
_chemical_name_systematic        2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Feb  9 11:23:38 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 92.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.214(5)
_cell_length_b                   10.05(1)
_cell_length_c                   19.450(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.3
_cell_volume                     2385(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01507
_diffrn_orient_matrix_UB_12      0.06050
_diffrn_orient_matrix_UB_13      -0.04018
_diffrn_orient_matrix_UB_21      -0.07905
_diffrn_orient_matrix_UB_22      0.00398
_diffrn_orient_matrix_UB_23      0.01097
_diffrn_orient_matrix_UB_31      0.01561
_diffrn_orient_matrix_UB_32      0.07887
_diffrn_orient_matrix_UB_33      0.03026
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_sigmaI/netI    0.169
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6071
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.67
_diffrn_source                   'Rigaku sealed tube'
_diffrn_standards_decay_%        -0.15
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1024.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.739
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2026
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0494
_refine_ls_shift/esd_max         0.0473
_refine_ls_shift/esd_mean        0.0071
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00903|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0786
_reflns_number_observed          2026
_reflns_number_total             5807
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            om700720s-file002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00903|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00903|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2385(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4073911