syn-[2,2-Bis(3-isopropyl-η^5^-cyclopentadienyl)propane]dichlorotitanium
Urazowski, I.; Mkoyan, S.; Atovmyan, L.; Gautheron, B.; Broussier, R.; Perron, P.; Acta Crystallographica Section C 51 (1995) 1063–1064; doi:10.1107/S0108270194014083

data_2003598
_publ_section_title
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 syn-[2,2-Bis(3-isopropyl-\h^5^-cyclopentadienyl)propane]dichlorotitanium
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1063
_journal_page_last               1064
_journal_paper_doi               10.1107/S0108270194014083
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'from hexane'
_chemical_formula_sum            'C19 H26 Cl2 Ti'
_chemical_formula_weight         373.3
_symmetry_space_group_name_H-M   'P m n b'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1992, Vol. C)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.881(9)
_cell_length_b                   12.659(9)
_cell_length_c                   9.201(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     1966.5
_diffrn_measurement_device       KM-4
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1461
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -5.2
_diffrn_standards_interval_count 865
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.70
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      1.258
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.35
_refine_diff_density_min         0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.4
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     175
_refine_ls_number_reflns         865
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.26
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.005707F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          865
_reflns_number_total             1461
_reflns_observed_criterion       I>3\s(I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.005707F^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^2^(F)+0.005707F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003598