Paramagnetic 18-Valence-Electron Alkylcyclopentadienylnickel(II) Bromide Dimers
Schär, Marion; Saurenz, Dirk; Zimmer, Frank; Schädlich, Ina; Wolmershäuser, Gotthelf; Demeshko, Serhiy; Meyer, Franc; Sitzmann, Helmut; Heigl, Oliver M.; Köhler, Frank H.; Organometallics 32 (2013) 6298–; doi:10.1021/om400606t

data_4081828
_publ_section_title
;
 Paramagnetic 18-Valence-Electron Alkylcyclopentadienylnickel(II) Bromide
 Dimers
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6298
_journal_paper_doi               10.1021/om400606t
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C34 H58 Br2 Ni2'
_chemical_formula_weight         744.04
_chemical_name_systematic
;
 ?
;
_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                87.823(9)
_cell_angle_beta                 89.489(10)
_cell_angle_gamma                87.799(9)
_cell_formula_units_Z            2
_cell_length_a                   10.4462(9)
_cell_length_b                   12.4572(9)
_cell_length_c                   14.0885(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1830.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18292
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    3.230
_exptl_absorpt_correction_T_max  0.33928
_exptl_absorpt_correction_T_min  0.19576
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.44
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.200
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.3634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                4385
_reflns_number_total             7251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400606t_si_003.cif
_cod_data_source_block           0303
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4081828