Crystal structure of the formal 20 electron zirconocene penta-fulvene complex Cp<sub>2</sub>Zr(η<sup>5</sup>,η<sup>1</sup>-adamantyl-idene-penta-fulvene):toluene:<i>n</i>-hexane = 1:0.125:0.125.
Fischer, Malte; Schmidtmann, Marc; Beckhaus, Rüdiger; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1823–1826; doi:10.1107/S2056989017015560

data_2311506
_publ_section_title
;
 Crystal structure of the formal 20 electron zirconocene penta-fulvene
 complex
 Cp<sub>2</sub>Zr(\h<sup>5</sup>,\h<sup>1</sup>-adamantyl-idene-penta-fulvene):toluene:<i>n</i>-hexane
 = 1:0.125:0.125.
;
_journal_coeditor_code           WM5418
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1823
_journal_page_last               1826
_journal_paper_doi               10.1107/S2056989017015560
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Zr (C15 H18) (C5 H5)2], 0.125C7 H8, 0.125C6 H14'
_chemical_formula_moiety         '(C25 H28 Zr), 1/8(C7 H8), 1/8(C6 H14)'
_chemical_formula_structural     'Zr(C5H5)2(C15H18) *0.125C7H8 *0.125C6H14'
_chemical_formula_sum            'C26.62 H30.75 Zr'
_chemical_formula_weight         441.98
_chemical_name_systematic
'(\h^5^,\h^1^-Adamantylidenepentafulvene)bis(\h^5^-cyclopentadienyl)zirconium(IV)--toluene--<i>n</i>-hexane (8/1/1)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.6919(18)
_cell_angle_beta                 109.4236(16)
_cell_angle_gamma                90.5484(16)
_cell_formula_units_Z            8
_cell_length_a                   13.6751(6)
_cell_length_b                   16.0733(7)
_cell_length_c                   19.5889(9)
_cell_measurement_reflns_used    6013
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      31.91
_cell_measurement_theta_min      2.23
_cell_volume                     4005.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67120
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.032
_diffrn_reflns_theta_min         1.284
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       plate
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.913
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         67120
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                48102
_reflns_number_total             67120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5418sup1.cif
_cod_data_source_block           I
_cod_database_code               2311506
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              11208
_shelx_res_checksum              20173