Chlorido(η^5^-cyclopentadienyl)[(4a,4b,8a,9,9a-η)-fluorenyl](fluorenyl-κ<i>C</i>^9^)zirconium(IV) toluene solvate
Łapczuk-Krygier, Agnieszka; Ponikiewski, Łukasz; Pikies, Jerzy; Acta Crystallographica Section E 67 (2011) m54–; doi:10.1107/S1600536810050816

data_2228795
_publ_section_title
;
 Chlorido(\h^5^-cyclopentadienyl)[(4a,4b,8a,9,9a-\h)-fluorenyl](fluorenyl-\k<i>C</i>^9^)zirconium(IV)
 toluene solvate
;
_journal_coeditor_code           KP2294
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m54
_journal_paper_doi               10.1107/S1600536810050816
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zr (C5 H5) (C13 H9)2 Cl], C7 H8'
_chemical_formula_moiety         'C31 H23 Cl Zr, C7 H8'
_chemical_formula_sum            'C38 H31 Cl Zr'
_chemical_formula_weight         614.3
_chemical_name_systematic
;
Chlorido(\h^5^-cyclopentadienyl)[(4a,4b,8a,9,9a-\h)-
fluorenyl](fluorenyl-\k<i>C</i>^9^)zirconium(IV) toluene solvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.231(4)
_cell_angle_beta                 81.966(4)
_cell_angle_gamma                74.135(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3091(4)
_cell_length_b                   10.7937(4)
_cell_length_c                   15.1219(8)
_cell_measurement_reflns_used    6309
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6983
_cell_measurement_theta_min      2.5633
_cell_volume                     1420.31(12)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX32 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire2 large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8923
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.3461
_exptl_crystal_size_mid          0.1549
_exptl_crystal_size_min          0.0716
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                4680
_reflns_number_total             5572
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            kp2294.cif
_cod_data_source_block           I
_cod_original_cell_volume        1420.31(11)
_cod_database_code               2228795
_cod_database_fobs_code          2228795