Synthesis of Zirconium Aryloxide Complexes Containing Pendent Vinyl Groups
William J. Evans; Mohammad A. Ansari; Joseph W. Ziller; Inorganic Chemistry 38 (1999) 1160–1164; doi:10.1021/ic981201v

data_4321848
_publ_section_title
;
 Synthesis of Zirconium Aryloxide Complexes Containing Pendent Vinyl
 Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1160
_journal_page_last               1164
_journal_paper_doi               10.1021/ic981201v
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C38 H64 O10 Zr2'
_chemical_formula_weight         863.33
_chemical_name_systematic
; 
 ? 
;
_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           SHELXTL
_cell_angle_alpha                93.85(2)
_cell_angle_beta                 101.17(2)
_cell_angle_gamma                99.694(15)
_cell_formula_units_Z            2
_cell_length_a                   10.132(2)
_cell_length_b                   13.484(3)
_cell_length_c                   16.408(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    163
_cell_measurement_theta_max      9.95
_cell_measurement_theta_min      6.17
_cell_volume                     2156.2(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        CARESS
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      163
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6012
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    none
_exptl_crystal_description       Prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_obs          0.0413
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+4.8423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1086
_refine_ls_wR_factor_obs         0.0992
_reflns_number_observed          4605
_reflns_number_total             5626
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981201v_1.cif
_cod_data_source_block           maa29
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+4.8423P] 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^)+(0.0464P)^2^+4.8423P] 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        2156.1(7)
_cod_database_code               4321848