Trimeric bis(cyclopentadienyl)oxozirconium(IV) benzene solvate
Mikhailova, O. A.; Minacheva, M. H.; Burlakov, V. V.; Shur, V. B.; Pisarevsky, A. P.; Yanovsky, A. I.; Struchkov, Yu. T.; Acta Crystallographica Section C 49 (1993) 1345–1347; doi:10.1107/S0108270192013349

data_2001531
_publ_contact_author
;
Dr. Alexander I. Yanovsky
Institute of Organoelement Compounds
28 Vavilov St.,
Moscow 117813
Russia
;
_publ_section_title
;
 Trimeric bis(cyclopentadienyl)oxozirconium(IV) benzene solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1345
_journal_page_last               1347
_journal_paper_doi               10.1107/S0108270192013349
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C36 H36 O3 Zr3'
_chemical_formula_weight         790.30
_chemical_name_systematic
;
 Trimeric  bis(cyclopentadienyl)oxozirconium(IV) benzene solvate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.02(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.009(5)
_cell_length_b                   10.236(6)
_cell_length_c                   27.627(12)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    195.0(10)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     3090(3)
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1989)'
_diffrn_ambient_temperature      195.0(10)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5520
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.824
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.020
_refine_ls_hydrogen_treatment    'H-atom parameters refined isotropically'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.528
_refine_ls_restrained_S_obs      1.020
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_obs          0.0438
_refine_ls_shift/esd_max         0.685
_refine_ls_shift/esd_mean        0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+10.2145P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1677
_refine_ls_wR_factor_obs         0.0926
_reflns_number_observed          3685
_reflns_number_total             5207
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            hu1023.cif
_cod_data_source_block           zrshur
_cod_original_cell_volume        3090.(3)
_cod_database_code               2001531