Mono- and di-cyclopentadienyl zirconium derivatives containing the dimethylsilylcyclopentadienyl ligand. Agostic linear Si‒H‒Zr interaction in the molecular structure of [Zr{η5-C5H4(SiMe2H)}Cl3]2 †
Ciruelo, Gemma; Cuenca, Tomás; Gómez, Rafael; Gómez-Sal‡, Pilar; Martín ‡, Avelino; Journal of the Chemical Society, Dalton Transactions  (2001) 1657–; doi:10.1039/b010221k

data_7702533
_publ_section_title
;
 Mono- and di-cyclopentadienyl zirconium derivatives containing the
 dimethylsilylcyclopentadienyl ligand. Agostic linear Si--H--Zr
 interaction in the molecular structure of
 [Zr{\h5-C5H4(SiMe2H)}Cl3]2&#x200A;&#x2020;
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1657
_journal_paper_doi               10.1039/b010221k
_journal_year                    2001
_chemical_formula_sum            'C14 H22 Cl6 Si2 Zr2'
_chemical_formula_weight         641.64
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'located in Fourier map.'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-
_cell_angle_alpha                90.00
_cell_angle_beta                 102.56(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0100(10)
_cell_length_b                   17.6740(10)
_cell_length_c                   9.6480(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     1166.7(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Enraf.Nonius CAD4'
_diffrn_measurement_method       w/2q
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2737
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.30
_diffrn_standards_interval_count 200?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_type   No
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.20mm
_exptl_crystal_size_mid          0.24mm
_exptl_crystal_size_min          0.30mm
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.1374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                2009
_reflns_number_total             2536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b010221k.txt
_cod_data_source_block           compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.1374P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.1374P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7702533
_diffrn_standards_decay_         none