Bis[μ-η^5^:η^1^-2-(cyclopentadienyl)ethoxy]bis[(η^5^-cyclopentadienyl)(1,2-dimethoxyethane-κ<i>O</i>)yttrium]
Schumann, Herbert; Dechert, Sebastian; Pestova, Irina I.; Bochkarev, Mikhail N.; Acta Crystallographica Section E 58 (2002) m707–m709; doi:10.1107/S1600536802020159

data_2201426
_publ_section_title
Bis[\m-\h^5^:\h^1^-2-(cyclopentadienyl)ethoxy]bis[(\h^5^-cyclopentadienyl)(1,2-dimethoxyethane-\k<i>O</i>)yttrium]
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m707
_journal_page_last               m709
_journal_paper_doi               10.1107/S1600536802020159
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Y2 (C5 H5)2 (C7 H8 O)2 (C4 H10 O2)2]'
_chemical_formula_moiety         'C32 H46 O6 Y2'
_chemical_formula_sum            'C32 H46 O6 Y2'
_chemical_formula_weight         704.51
_chemical_melting_point          385
_chemical_name_common
;
Bis{[\m-\h^5^:\h^1^-2-(cyclopentadienyl)ethoxy](1,2-dimethoxyethane-O)
(\h^5^-cyclopentadienyl)yttrium}
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.7510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6073(2)
_cell_length_b                   11.21460(10)
_cell_length_c                   15.78400(10)
_cell_measurement_reflns_used    5194
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.23
_cell_volume                     1521.83(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ZORTEP (Zsolnai, Pritzkow, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11359
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.836
_exptl_absorpt_correction_T_max  0.658790
_exptl_absorpt_correction_T_min  0.447715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0324P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                2489
_reflns_number_total             3482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm6023.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201426