Chlorotris(trimethylsilylcyclopentadienyl)zirconium
Lukens, Wayne; Acta Crystallographica Section C 51 (1995) 10–12; doi:10.1107/S0108270194007547

data_2010389
_publ_section_title
;
 Chlorotris(trimethylsilylcyclopentadienyl)zirconium
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              10
_journal_page_last               12
_journal_paper_doi               10.1107/S0108270194007547
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H39 Cl Si3 Zr'
_chemical_formula_weight         538.51
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   11.979(2)
_cell_length_b                   12.773(2)
_cell_length_c                   37.264(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     5701.7(16)
_diffrn_measurement_device       'Enraf-Nonius 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       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4201
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        '10.3% (linear decay)'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.61
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.81
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       5.1E-8
_refine_ls_extinction_method     'secondary (Stout & Jensen, 1968)'
_refine_ls_goodness_of_fit_obs   1.999
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2873
_refine_ls_R_factor_obs          0.0467
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0585
_reflns_number_observed          2873
_reflns_number_total             3699
_reflns_observed_criterion       F^2^>3\s(F^2^)
_cod_data_source_file            mu1105.cif
_cod_data_source_block           mu1105a
_cod_depositor_comments
;
 Marking atoms 'C22', 'C23', 'C24', 'H22A', 'H22B', 'H22C', 'H23A', ''H23B',
 'H23C', 'H24A', 'H24B', 'H24C' and 'C22'', 'C23'', 'C24'', 'H22A'', 'H22B'',
 'H22C'', 'H23A'', ''H23B'', 'H23C'', 'H24A'', 'H24B'', 'H24C'' as belonging
 to disorder groups '1' and '2' respectively with the occupancy of 0.5 after
 consulting the original publication.

 Antanas Vaitkus,
 2017-09-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        5702(2)
_cod_database_code               2010389