Bis(η^5^-1,3-di-<i>tert</i>-butylcyclopentadienyl)chromium(II)
Schultz, Madeleine; Acta Crystallographica Section E 63 (2007) m3085–m3085; doi:10.1107/S1600536807059491

data_2216753
_publ_section_title
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 Bis(\h^5^-1,3-di-<i>tert</i>-butylcyclopentadienyl)chromium(II)
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_journal_coeditor_code           SG2205
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3085
_journal_page_last               m3085
_journal_paper_doi               10.1107/S1600536807059491
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cr (C13 H21)2]'
_chemical_formula_moiety         'C26 H42 Cr'
_chemical_formula_sum            'C26 H42 Cr'
_chemical_formula_weight         406.60
_chemical_name_common            'tetra-tertiary butyl chromocene'
_chemical_name_systematic
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Bis(\h^5^-1,3-di-tert-butylcyclopentadienyl)chromium(II)
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_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.7750(6)
_cell_length_b                   12.4122(6)
_cell_length_c                   32.621(2)
_cell_measurement_reflns_used    5151
_cell_measurement_temperature    134(2)
_cell_measurement_theta_max      44.25
_cell_measurement_theta_min      1.5
_cell_volume                     4767.7(4)
_computing_cell_refinement       'XPREP (Sheldrick, 1995)'
_computing_data_collection       'SMART (Siemens, 1995a)'
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      134(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       \w-scan
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21800
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         1.25
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.9046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP; Sheldrick, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0517P)^2^+1.1310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                2665
_reflns_number_total             4385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sg2205.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               2216753
_cod_database_fobs_code          2216753