Crystal structure of 1-bis(((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl)cyclopentadienyl)-1-trimethylphosphine-2,3-bis(trimethylsilyl)-1-hafnacycloprop-2-ene — hexane (1:0.5), (HfC8H18Si2)(C15H22)2(PC3H9) · 0.5C6H14
Marcus Klahn; Anke Spannenberg; Uwe Rosenthal; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 262–; doi:

data_8102652
_publ_section_title
;
 Crystal structure of
 1-bis(((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl)cyclopentadienyl)-1-trimethylphosphine-2,3-bis(trimethylsilyl)-1-hafnacycloprop-2-ene
 --- hexane (1:0.5), (HfC8H18Si2)(C15H22)2(PC3H9) &#x00B7; 0.5C6H14
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              262
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C44 H80 Hf P Si2'
_chemical_formula_weight         874.72
_chemical_name_systematic
; 
1,1'-Bis(((1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyl)
cyclopentadienyl)-1-trimethylphosphine-2,3-bis(trimethylsilyl)-1-
hafnacycloprop-2-ene hexane solvate (1:0.5), C~41~H~73~HfPSi~2~ 0.5 C~6~H~14~

;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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            8
_cell_length_a                   14.96343(17)
_cell_length_b                   14.96343(17)
_cell_length_c                   44.9270(8)
_cell_measurement_reflns_used    11787
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      1.35
_cell_volume                     10059.3(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       \w
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            52884
_diffrn_reflns_theta_full        24.56
_diffrn_reflns_theta_max         24.56
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  0.7385
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE and X-RED32 (Stoe & Cie, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         8440
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                7322
_reflns_number_total             8440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2899.cff
_cod_data_source_block           ks1030
_cod_original_sg_symbol_H-M      P4(1)2(1)2
_cod_database_code               8102652