Organosilicon-Based Multifunctional β-Diketones and their Rhodium and Iridium Complexes
Pariya, Chandi; Marcos, Yoseph S.; Zhang, Yixun; Fronczek, Frank R.; Maverick, Andrew W.; Organometallics 27 (2008) 4318–; doi:10.1021/om701233a

data_4071064
_publ_section_title
;
 Organosilicon-Based Multifunctional \b-Diketones and their Rhodium and
 Iridium Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4318
_journal_paper_doi               10.1021/om701233a
_journal_volume                  27
_journal_year                    2008
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C40 H48 O6 Si'
_chemical_formula_sum            'C40 H48 O6 Si'
_chemical_formula_weight         652.87
_chemical_melting_point          404
_chemical_name_common            MeSi(phprH)3
_chemical_name_systematic
; 
4,4',4"-[Methylsilylidynetris(1,4-phenylene)]tris(3,5-heptanedione)
;
_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                70.796(8)
_cell_angle_beta                 78.854(8)
_cell_angle_gamma                89.768(9)
_cell_formula_units_Z            8
_cell_length_a                   13.336(2)
_cell_length_b                   22.955(3)
_cell_length_c                   25.885(4)
_cell_measurement_reflns_used    19549
_cell_measurement_temperature    110
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      2.5
_cell_volume                     7326.8(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_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  0.087
_diffrn_reflns_av_sigmaI/netI    0.1305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            86197
_diffrn_reflns_theta_full        23.0
_diffrn_reflns_theta_max         23.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.41
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1726
_refine_ls_number_reflns         20205
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.193
_refine_ls_R_factor_gt           0.095
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1503P)^2^+2.5113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.234
_refine_ls_wR_factor_ref         0.287
_reflns_number_gt                9984
_reflns_number_total             20205
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om701233a_si_001.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        7326.8(18)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_database_code               4071064