Reactions of Zirconocene−Alkyne Complexes with Polar Functionalized Olefins†
Sun, Hongsui; Burlakov, Vladimir V.; Spannenberg, Anke; Baumann, Wolfgang; Arndt, Perdita; Rosenthal, Uwe; Organometallics 21 (2002) 3360–; doi:10.1021/om0201415

data_4076854
_publ_section_title
;
 Reactions of Zirconocene&#x2212;Alkyne Complexes with Polar
 Functionalized Olefins&#x2020;
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3360
_journal_paper_doi               10.1021/om0201415
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C32 H48 O Si2 Zr'
_chemical_formula_weight         596.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.19(3)
_cell_angle_beta                 95.02(3)
_cell_angle_gamma                97.93(3)
_cell_formula_units_Z            2
_cell_length_a                   11.067(2)
_cell_length_b                   11.134(2)
_cell_length_c                   13.521(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     1552.5(6)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       STOE-IPDS
_diffrn_measurement_method       'laser scanned imaging plate'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8423
_diffrn_reflns_theta_max         24.34
_diffrn_reflns_theta_min         1.88
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_type   'mean imaging plate intensity method'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_obs          0.0394
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1090
_refine_ls_wR_factor_obs         0.1003
_reflns_number_observed          3876
_reflns_number_total             4682
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om0201415.cif
_cod_data_source_block           871
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0662P)^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^)+(0.0662P)^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_original_cell_volume        1552.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076854