[(8a,9,9a-η)-9-(η^5^-Cyclopentadienyl)-9-nickelafluorenyl](η^5^-pentamethylcyclopentadienyl)nickel(II)
Buchalski, Piotr; Koziol, Andrzej; Suwinska, Kinga; Acta Crystallographica Section C 64 (2008) m274–m276; doi:10.1107/S0108270108019239

data_2016740
_publ_section_title
'[(8a,9,9a-\h)-9-(\h^5^-Cyclopentadienyl)-9-nickelafluorenyl](\h^5^-pentamethylcyclopentadienyl)nickel(II)'
_journal_coeditor_code           SQ3150
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m274
_journal_page_last               m276
_journal_paper_doi               10.1107/S0108270108019239
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni2 (C5 H5) (C10 H15) (C12 H8)]'
_chemical_formula_moiety         'C27 H28 Ni2'
_chemical_formula_sum            'C27 H28 Ni2'
_chemical_formula_weight         469.91
_chemical_name_systematic
;
[(8a,9,9a-\h)-9-(\h^5^-Cyclopentadienyl)-9-nickelafluorenyl](\h^5^-
pentamethylcyclopentadienyl)nickel(II)
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                84.677(2)
_cell_angle_beta                 84.953(2)
_cell_angle_gamma                78.244(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8022(2)
_cell_length_b                   9.3335(3)
_cell_length_c                   15.2091(6)
_cell_measurement_reflns_used    3084
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      2.910
_cell_volume                     1076.93(6)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Burnett & Johnson, 1996)'
_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 9.1
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10193
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  0.8438
_exptl_absorpt_correction_T_min  0.6205
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
[using spherical harmonic expansion of the absorption surface
(Katayama, 1986; Blessing, 1995)]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.301
_refine_ls_extinction_coef       0.0030(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0351P)^2^+0.2154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                2786
_reflns_number_total             3651
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3150.cif
_cod_data_source_block           I
_cod_database_code               2016740
_cod_database_fobs_code          2016740