Zirconocene Ketimides: Synthesis, Structural Characterization, Ethylene Polymerization Activity, and ab Initio Computational Studies
Armstrong, David R.; Henderson, Kenneth W.; Little, Ian; Jenny, Charles; Kennedy, Alan R.; McKeown, Arlene E.; Mulvey, Robert E.; Organometallics 19 (2000) 4369–; doi:10.1021/om000451s

data_4077557
_publ_contact_author
;
Alan Kennedy
;
_publ_section_title
;
 Zirconocene Ketimides: Synthesis, Structural Characterization, Ethylene
 Polymerization Activity, and ab Initio Computational Studies
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4369
_journal_paper_doi               10.1021/om000451s
_journal_volume                  19
_journal_year                    2000
_chemical_formula_moiety         'C16 H22 Cl N Zr '
_chemical_formula_sum            'C16 H22 Cl N Zr'
_chemical_formula_weight         355.03
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             25/5/2000
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.812(3)
_cell_length_b                   18.296(4)
_cell_length_c                   7.486(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      18.0
_cell_volume                     1617.8(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      123
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.01446
_diffrn_orient_matrix_UB_12      0.05022
_diffrn_orient_matrix_UB_13      -0.04752
_diffrn_orient_matrix_UB_21      0.03822
_diffrn_orient_matrix_UB_22      0.01356
_diffrn_orient_matrix_UB_23      0.11451
_diffrn_orient_matrix_UB_31      0.07414
_diffrn_orient_matrix_UB_32      -0.01676
_diffrn_orient_matrix_UB_33      -0.04974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4328
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        -0.54
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.599z
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_obs          0.0242
_refine_ls_shift/esd_max         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0342
_refine_ls_wR_factor_obs         0.0317
_reflns_number_observed          3147
_reflns_number_total             3737
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            om000451s.cif
_cod_data_source_block           Arlene's_Cp2ZrCl(N_CRR')
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(Fo)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1617.9(5)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C16 H22 Cl N Zr '
_cod_database_code               4077557