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_4075872
_publ_section_title
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 Zirconium Complexes Involving 2-Phosphorus-Substituted Indenyl Fragments
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_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            'C11 H16 Cl O2 P'
_chemical_formula_weight         246.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 102.569(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.044(2)
_cell_length_b                   10.5451(16)
_cell_length_c                   9.0834(14)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      4
_cell_volume                     1219.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(1)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  '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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12641
_diffrn_reflns_theta_full        32.32
_diffrn_reflns_theta_max         32.32
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.92813
_exptl_absorpt_correction_T_min  0.57125
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.78
_exptl_crystal_size_min          0.85
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+0.1669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                3307
_reflns_number_total             4078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050236hsi20050329_122726.cif
_cod_data_source_block           07jn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075872