Zirconium Complexes Involving 2-Phosphorus-Substituted Indenyl Fragments
Kazul'kin, Denis N.; Ryabov, Alexey N.; Izmer, Vyatcheslav V.; Churakov, Andrei V.; Beletskaya, Irina P.; Burns, Carol J.; Voskoboynikov, Alexander Z.; Organometallics 24 (2005) 3024–; doi:10.1021/om050236h

data_4075873
_publ_section_title
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 Zirconium Complexes Involving 2-Phosphorus-Substituted Indenyl Fragments
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3024
_journal_paper_doi               10.1021/om050236h
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C42 H56 Cl2 P2 Zr'
_chemical_formula_sum            'C42 H56 Cl2 P2 Zr'
_chemical_formula_weight         784.93
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.178(4)
_cell_angle_beta                 79.980(4)
_cell_angle_gamma                76.357(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8977(11)
_cell_length_b                   10.9949(15)
_cell_length_c                   16.459(2)
_cell_measurement_reflns_used    969
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1859.4(4)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1998b)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.10 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.10 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.10 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.10 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22427
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                7379
_reflns_number_total             10760
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om050236hsi20050329_122738.cif
_cod_data_source_block           d146
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1859.3(4)
_cod_database_code               4075873