μ-Oxo-bis[<i>mer</i>-trichlorobis(tetrahydrofuran-<i>O</i>)zirconium(IV)]
Guan, Jingwen; Siebel, Eric; Fischer, R. Dieter; Acta Crystallographica Section C 55 (1999) 1449–1451; doi:10.1107/S0108270199007532

data_2008905
_publ_section_title
;
 \m-Oxo-bis[<i>mer</i>-trichlorobis(tetrahydrofuran-<i>O</i>)zirconium(IV)]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1449
_journal_page_last               1451
_journal_paper_doi               10.1107/S0108270199007532
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'C16 H30 O5 Cl6 Zr2'
_chemical_formula_iupac          '[ZrCl3  (C4 H8 O)2]2 O'
_chemical_formula_moiety         '(C4 H8 O)2 Cl3 Zr O Zr Cl3 (C4 H8 O)2 '
_chemical_formula_structural     '[ZrCl~3~(THF)~2~]~2~(\m-O)'
_chemical_formula_sum            'C16 H32 Cl6 O5 Zr2'
_chemical_formula_weight         699.56
_chemical_name_systematic
;
 hexachlorotetra(tetrahydrofuran)(\m-oxo)dizirconium
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.69(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.689(6)
_cell_length_b                   11.025(6)
_cell_length_c                   17.641(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      10.14
_cell_volume                     2794(3)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993a)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8427
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    ' not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.578
_refine_diff_density_min         -1.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.241
_refine_ls_goodness_of_fit_obs   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_restrained_S_obs      1.273
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_obs          0.0436
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0601P)^2^+1.0143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1159
_refine_ls_wR_factor_obs         0.1104
_reflns_number_observed          2808
_reflns_number_total             3242
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            gd1009.cif
_cod_data_source_block           jw79a
_cod_original_cell_volume        2794.(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2008905