Thermally Stable Chromium(III)η3-Allyl Complexes. Direct Structural Comparison of Neutral Chromium(II) and Cationic Chromium(III)η3-Allyl Redox Isomers
Norman, David W.; McDonald, Robert; Stryker, Jeffrey M.; Organometallics 24 (2005) 4461–; doi:10.1021/om050415z

data_4076000
_publ_section_title
;
 Thermally Stable Chromium(III)\h3-Allyl Complexes. Direct Structural
 Comparison of Neutral Chromium(II) and Cationic Chromium(III)\h3-Allyl
 Redox Isomers
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_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4461
_journal_paper_doi               10.1021/om050415z
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C10 H10 Cr O2, F6 P, 0.5(C4 H10 O2)'
_chemical_formula_sum            'C12 H15 Cr F6 O3 P'
_chemical_formula_weight         404.21
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4586(10)
_cell_length_b                   11.5544(11)
_cell_length_c                   26.008(3)
_cell_measurement_reflns_used    2109
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.74
_cell_volume                     3142.9(6)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '\w 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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7482
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.9479
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
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_refine_diff_density_max         0.691
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1740
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_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+5.3412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                1425
_reflns_number_total             1740
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om050415zsi20050525_053205.cif
_cod_data_source_block           4
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 
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_cod_original_cell_volume        3142.9(5)
_cod_database_code               4076000