Ring-Opening Polymerization Behavior ofansa- and Spirocyclicansa-Zirconocene Complexes
Peckham, Timothy J.; Nguyen, Paul; Bourke, Sara C.; Wang, Qinyan; Harrison, Daryll G.; Zoricak, Peter; Russell, Charles; Liable-Sands, Louise M.; Rheingold, Arnold L.; Lough, Alan J.; Manners, Ian; Organometallics 20 (2001) 3035–; doi:10.1021/om001023p

data_4077258
_publ_section_title
;
 Ring-Opening Polymerization Behavior ofansa- and
 Spirocyclicansa-Zirconocene Complexes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3035
_journal_paper_doi               10.1021/om001023p
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C22 H38 N2 Si2 Zr'
_chemical_formula_weight         477.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0131(8)
_cell_length_b                   9.2651(8)
_cell_length_c                   32.692(5)
_cell_measurement_temperature    243(2)
_cell_volume                     2418.1(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4057
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.563
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0077(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.269
_refine_ls_goodness_of_fit_obs   1.388
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.276
_refine_ls_restrained_S_obs      1.388
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_obs          0.0390
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0893
_refine_ls_wR_factor_obs         0.0870
_reflns_number_observed          2276
_reflns_number_total             2781
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om001023p.cif
_cod_data_source_block           ianp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4077258