The <i>ansa</i>-zirconocene [bis(η^5^-cyclopentadienyl)phenylphosphine]dichloridozirconium(IV)
Büschel, Susanne; Daniliuc, Constantin; Jones, Peter G.; Tamm, Matthias; Acta Crystallographica Section C 66 (2010) m86–m88; doi:10.1107/S0108270110004531

data_2017561
_publ_section_title
;
 The <i>ansa</i>-zirconocene
 [bis(\h^5^-cyclopentadienyl)phenylphosphine]dichloridozirconium(IV)
;
_journal_coeditor_code           GD3332
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m86
_journal_page_last               m88
_journal_paper_doi               10.1107/S0108270110004531
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zr Cl2 (C16 H13 P)]'
_chemical_formula_moiety         'C16 H13 Cl2 P Zr'
_chemical_formula_sum            'C16 H13 Cl2 P Zr'
_chemical_formula_weight         398.35
_chemical_name_systematic
;
[bis(\h^5^-cyclopentadienyl)phenylphosphine]dichloridozirconium(IV)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.389(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.2712(6)
_cell_length_b                   7.3272(2)
_cell_length_c                   15.4592(3)
_cell_measurement_reflns_used    12715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4253
_cell_measurement_theta_min      2.8201
_cell_volume                     3038.44(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1057
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31688
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0277P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                3627
_reflns_number_total             4641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3332.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017561
_cod_database_fobs_code          2017561