Addition and Metathesis Reactions of Zirconium and Hafnium Imido Complexes
Joseph L. Thorman; Ilia A. Guzei; Victor G. Young,; L. Keith Woo; Inorganic Chemistry 39 (2000) 2344–2351; doi:10.1021/ic9910007

data_4320968
_publ_section_title
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 Addition and Metathesis Reactions of Zirconium and Hafnium Imido
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2344
_journal_page_last               2351
_journal_paper_doi               10.1021/ic9910007
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'J. Thorman / Prof. L. K. Woo - ISU'
_chemical_formula_sum            'C57 H46 N4 O1.5 Zr'
_chemical_formula_weight         902.20
_chemical_name_common            98129c
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.930(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.0930(7)
_cell_length_b                   16.8621(3)
_cell_length_c                   19.0706(4)
_cell_measurement_temperature    173(2)
_cell_volume                     9032.3(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22019
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7891
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_obs          0.0553
_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^)+(0.0793P)^2^+12.7127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1526
_refine_ls_wR_factor_obs         0.1348
_reflns_number_observed          5875
_reflns_number_total             7894
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9910007_1.cif
_cod_data_source_block           98129c
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0793P)^2^+12.7127P] 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^)+(0.0793P)^2^+12.7127P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C57 H46 N4 O1.50 Zr'
_cod_database_code               4320968