(μ-Di-<i>tert</i>-butylsilanediolato)bis[bis(η^5^-cyclopentadienyl)methylzirconium]
Berg, David J.; Gajecki, Leah; Hill, Hunter; Twamley, Brendan; Acta Crystallographica Section E 75 (2019) 1848–1852; doi:10.1107/S2056989019014762

data_2243187
_publ_section_title
;
 (\m-Di-<i>tert</i>-butylsilanediolato)bis[bis(\h^5^-cyclopentadienyl)methylzirconium]
;
_journal_coeditor_code           HB4319
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1848
_journal_page_last               1852
_journal_paper_doi               10.1107/S2056989019014762
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Zr2 (C H3)2 (C5 H5)4 (C8 H18 O2 Si)]'
_chemical_formula_moiety         'C30 H44 O2 Si Zr2'
_chemical_formula_sum            'C30 H44 O2 Si Zr2'
_chemical_formula_weight         647.18
_chemical_name_common            tBu2Si{O(Me)ZrCp2}2
_chemical_name_systematic
(\m-Di-<i>tert</i>-butylsilanediolato)bis[bis(\h^5^-cyclopentadienyl)methylzirconium]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.673(4)
_cell_length_b                   28.296(6)
_cell_length_c                   9.7466(19)
_cell_measurement_reflns_used    5368
_cell_measurement_temperature    83(2)
_cell_measurement_theta_max      29.731
_cell_measurement_theta_min      2.368
_cell_volume                     5977(2)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      83(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.076
_diffrn_reflns_theta_min         2.367
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_voltage           20.0
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.8815
_exptl_absorpt_correction_T_min  0.7765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramidal
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.531
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1892 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.001(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     319
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+9.9744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                4172
_reflns_number_total             4237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4319sup1.cif
_cod_data_source_block           I
_cod_database_code               2243187
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.881
_shelx_hkl_checksum              65113
_shelx_res_checksum              61201
_cod_database_fobs_code 2243187