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_4075875
_publ_section_title
;
 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_sum            'C26 H30 Cl2 P2 Zr'
_chemical_formula_weight         566.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1403(18)
_cell_length_b                   11.598(2)
_cell_length_c                   21.762(4)
_cell_measurement_reflns_used    912
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      3.34
_cell_volume                     2559.4(8)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18501
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.855
_refine_diff_density_rms
;0.111  
Bruker (1998a) SAINTPlus Data Reduction and Correction Program v. 6.01, Bruker 
AXS, Madison, Wisconsin, USA. 

Bruker (1998b) SMART. Bruker Molecular Analysis Research Tool, 
v. 5.059. Bruker AXS, Madison, Wisconsin, USA. 

Sheldrick G.M. (1998a). SADABS v.2.01, Bruker/Siemens Area Detector 
Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA. 

Sheldrick G.M. (1998b). SHELXTL v. 5.10, Structure Determination Software 
Suite, Bruker AXS, Madison, Wisconsin, USA. 
;
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5003
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.212
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+8.9814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                3717
_reflns_number_total             5003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om050236hsi20050329_122823.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_original_cell_volume        2559.5(8)
_cod_original_sg_symbol_H-M      'P 2(1) 2(1) 2(1)'
_cod_database_code               4075875