A Trimetallic Compound Containing Zn−Zr Bonds: Cp2Zr(ZnR)2(Cp = C5H5; R = C6H3-2,6-(2,4,6-i-Pr3C6H2)2)
Wang, Yuzhong; Quillian, Brandon; Wannere, Chaitanya S.; Wei, Pingrong; Schleyer, Paul v. R.; Robinson, Gregory H.; Organometallics 26 (2007) 3054–; doi:10.1021/om700319k

data_4073425
_publ_section_title
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 A Trimetallic Compound Containing Zn&#x2212;Zr Bonds:&#x00A0;
 Cp2Zr(ZnR)2(Cp = C5H5; R = C6H3-2,6-(2,4,6-i-Pr3C6H2)2)
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_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3054
_journal_paper_doi               10.1021/om700319k
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C86 H118 O Zn2 Zr'
_chemical_formula_weight         1389.76
_chemical_name_systematic
; 
 ? 
;
_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                   15.8883(17)
_cell_length_b                   17.6831(19)
_cell_length_c                   29.505(3)
_cell_measurement_temperature    273(2)
_cell_volume                     8289.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            102792
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.080
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9507
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0981P)^2^+14.2793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2304
_reflns_number_gt                5205
_reflns_number_total             9507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700319k-file005.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C86 H118 O1 Zn2 Zr1'
_cod_database_code               4073425