Dichlorido-1κ<i>Cl</i>,3κ<i>Cl</i>-hexakis[1,1,2,2,3,3(η^5^)-cyclopentadienyl]di-μ~2~-oxido-1:2κ^2^<i>O</i>:<i>O</i>;2:3κ^2^<i>O</i>:<i>O</i>-trizirconium(IV)
Kraft, Bradley M.; Brennessel, William W.; Acta Crystallographica Section E 68 (2012) m893–; doi:10.1107/S1600536812024968

data_2235567
_publ_section_title
;
 Dichlorido-1\k<i>Cl</i>,3\k<i>Cl</i>-hexakis[1,1,2,2,3,3(\h^5^)-cyclopentadienyl]di-\m~2~-oxido-1:2\k^2^<i>O</i>:<i>O</i>;2:3\k^2^<i>O</i>:<i>O</i>-trizirconium(IV)
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_journal_coeditor_code           PK2418
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m893
_journal_paper_doi               10.1107/S1600536812024968
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zr3 (C5 H5)6 Cl2 O2]'
_chemical_formula_moiety         'C30 H30 Cl2 O2 Zr3'
_chemical_formula_sum            'C30 H30 Cl2 O2 Zr3'
_chemical_formula_weight         767.10
_chemical_name_common            sjfbk04
_chemical_name_systematic
Dichlorido-1\k<i>Cl</i>,3\k<i>Cl</i>-hexakis[1,1,2,2,3,3(\h^5^)-cyclopentadienyl]di-\m~2~-oxido-1:2\k^2^<i>O</i>:<i>O</i>;2:3\k^2^<i>O</i>:<i>O</i>-trizirconium(IV)
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8809(4)
_cell_length_b                   18.0518(10)
_cell_length_c                   20.1883(11)
_cell_measurement_reflns_used    4069
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.47
_cell_volume                     2872.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>a</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>a</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0991
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34715
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>b</i>)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0427P)^2^+1.0879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                2569
_reflns_number_total             4032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2418.cif
_cod_data_source_block           I
_cod_database_code               2235567
_cod_database_fobs_code          2235567