Tricarbonyl[η^6^-1-methyl-4-(trimethylsilyl)benzene]chromium(0)
Haghiri, Alireza; Lerner, Hans-Wolfram; Bats, Jan W.; Acta Crystallographica Section E 63 (2007) m1133–m1134; doi:10.1107/S1600536807012159

data_2212960
_publ_section_title
;
 Tricarbonyl[\h^6^-1-methyl-4-(trimethylsilyl)benzene]chromium(0)
;
_journal_coeditor_code           LH2336
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1133
_journal_page_last               m1134
_journal_paper_doi               10.1107/S1600536807012159
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cr (C10 H16 Si) (C O)3]'
_chemical_formula_moiety         'C13 H16 Cr O3 Si'
_chemical_formula_sum            'C13 H16 Cr O3 Si'
_chemical_formula_weight         300.35
_chemical_name_systematic
;
Tricarbonyl[\h^6^-1-methyl-4-(trimethylsilyl)benzene]chromium(0)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.19(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8929(16)
_cell_length_b                   17.747(3)
_cell_length_c                   11.848(3)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1421.8(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23158
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.8
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  600
_diffrn_standards_number         201
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2645
_reflns_number_total             4283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2336.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212960
_cod_database_fobs_code          2212960