Bis(η^5^-1-<i>tert</i>-butylindenyl)nickel(II)
Bauer, Heiko; Sun, Yu; Sitzmann, Helmut; Acta Crystallographica Section E 67 (2011) m1184–; doi:10.1107/S1600536811028510

data_2231552
_publ_section_title
;
 Bis(\h^5^-1-<i>tert</i>-butylindenyl)nickel(II)
;
_journal_coeditor_code           IM2294
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1184
_journal_paper_doi               10.1107/S1600536811028510
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C13 H15)2]'
_chemical_formula_moiety         'C26 H30 Ni'
_chemical_formula_sum            'C26 H30 Ni'
_chemical_formula_weight         401.21
_chemical_name_systematic
;
Bis(\h^5^-1-<i>tert</i>-butylindenyl)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           SHELXL-97
_cell_angle_alpha                68.800(6)
_cell_angle_beta                 67.085(5)
_cell_angle_gamma                85.212(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8116(5)
_cell_length_b                   10.9631(7)
_cell_length_c                   11.1658(7)
_cell_measurement_reflns_used    5554
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.5485
_cell_measurement_theta_min      4.3317
_cell_volume                     1029.10(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1399
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire3 Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8813
_diffrn_reflns_theta_full        62.64
_diffrn_reflns_theta_max         62.64
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                2838
_reflns_number_total             3283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2294.cif
_cod_data_source_block           I
_cod_original_cell_volume        1029.10(11)
_cod_database_code               2231552
_cod_database_fobs_code          2231552