Low-Coordinate Chromium Siloxides: The "Box" [Cr(μ-Cl)(μ-OSitBu3)]4, Distorted Trigonal [(tBu3SiO)3Cr][Na(benzene)] and [(tBu3SiO)3Cr][Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr
Sydora, Orson L.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Buda, Corneliu; Cundari, Thomas R.; Inorganic Chemistry 44 (2005) 2606–2618; doi:10.1021/ic0488334

data_4300962
_publ_section_title
;
 Low-Coordinate Chromium Siloxides: The "Box" [Cr(\m-Cl)(\m-OSitBu3)]4,
 Distorted Trigonal [(tBu3SiO)3Cr][Na(benzene)] and
 [(tBu3SiO)3Cr][Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2606
_journal_page_last               2618
_journal_paper_doi               10.1021/ic0488334
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H87 Cr Na O3 Si3'
_chemical_formula_weight         799.38
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.570(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1090(8)
_cell_length_b                   17.0223(13)
_cell_length_c                   22.1690(15)
_cell_measurement_temperature    173(2)
_cell_volume                     4931.2(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46138
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.8741
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         10052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.425
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+4.4570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                7613
_reflns_number_total             10052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0488334si20040823_044958.cif
_cod_data_source_block           pub
_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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4300962