Tetrachlorobis(tetrahydrofuran-<i>O</i>)zirconium(IV)
Eberle, M.; Röhr, C.; Acta Crystallographica Section C 52 (1996) 566–568; doi:10.1107/S0108270195011188

data_2004589
_publ_section_title
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 Tetrachlorobis(tetrahydrofuran-<i>O</i>)zirconium(IV)
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              566
_journal_page_last               568
_journal_paper_doi               10.1107/S0108270195011188
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Zr Cl4 (C4 H8 O1)2]'
_chemical_formula_structural     ZrCl~4~THF~2~
_chemical_formula_sum            'C8 H16 Cl4 O2 Zr'
_chemical_formula_weight         377.23
_chemical_name_common            Tetrachlorobis(tetrahydrofuran)zirconium
_chemical_name_systematic
;
Tetrachlorobis(tetrahydrofuran)zirconium
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.428(6)
_cell_length_b                   12.885(6)
_cell_length_c                   7.999(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      5
_cell_volume                     1487.1(13)
_computing_cell_refinement       'Philips PW1100 software'
_computing_data_collection       'Philips PW1100 software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1971
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        25.6
_diffrn_standards_interval_count 450
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.44
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.906
_refine_diff_density_min         -.467
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.15(24)'
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.096
_refine_ls_goodness_of_fit_obs   1.151
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_obs          0.0686
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1085P)^2^ + 2.3194P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1965
_refine_ls_wR_factor_obs         0.1879
_reflns_number_observed          1686
_reflns_number_total             1971
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1019.cif
_cod_data_source_block           ZrCl4thf2
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2004589