Amidobis(pentamethylcyclopentadienyl)titanium(III)
Brady, E.; Telford, J. R.; Mitchell, G.; Lukens, W.; Acta Crystallographica Section C 51 (1995) 558–560; doi:10.1107/S0108270194005792

data_2003366
_publ_section_title
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 Amidobis(pentamethylcyclopentadienyl)titanium(III)
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              558
_journal_page_last               560
_journal_paper_doi               10.1107/S0108270194005792
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'crystallization from hexane'
_chemical_formula_sum            'C20 H32 N Ti'
_chemical_formula_weight         334.38
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 100.83(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.601(2)
_cell_length_b                   13.690(2)
_cell_length_c                   14.808(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    183
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     1911.7(6)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4844
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.44
_exptl_absorpt_correction_T_max  1.19
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       block
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       7E-7
_refine_ls_extinction_method     'secondary (Stout & Jensen, 1968)'
_refine_ls_goodness_of_fit_obs   1.988
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3571
_refine_ls_R_factor_obs          0.0353
_refine_ls_shift/esd_max         <0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F~o~)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0447
_reflns_number_observed          3571
_reflns_number_total             4393
_reflns_observed_criterion       F^2^>3\s(F^2^)
_cod_data_source_file            mu1104.cif
_cod_data_source_block           mu1104a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F~o~)^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1911.6(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003366