Products of the Reaction of 9-Nickelafluorenyllithium Complexes with Water
Buchalski, Piotr; Jadach, Patryk; Pietrzykowski, Antoni; Suwińska, Kinga; Jerzykiewicz, Lucjan; Sadło, Jarosław; Organometallics 27 (2008) 3618–; doi:10.1021/om800329u

data_4071718
_publ_section_title
;
 Products of the Reaction of 9-Nickelafluorenyllithium Complexes with
 Water
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3618
_journal_paper_doi               10.1021/om800329u
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C30 H29 Ni3'
_chemical_formula_sum            'C30 H29 Ni3'
_chemical_formula_weight         565.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 109.71(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.393(6)
_cell_length_b                   9.319(5)
_cell_length_c                   17.292(7)
_cell_measurement_reflns_used    3540
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     2487(2)
_computing_cell_refinement       'Oxford Diffraion software, CrystAlis 1.171'
_computing_data_collection       'Oxford Diffraion software, CrystAlis 1.171'
_computing_data_reduction        'Oxford Diffraion software, CrystAlis 1.171'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_refinement  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_solution    'SHELXTL-NT V5.1, Bruker AXS 1999'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Kuma KM4CCD kappa-axis diffractometer'
_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  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10034
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_T_max  0.7971
_exptl_absorpt_correction_T_min  0.3518
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraion software, CrystAlis 1.171'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1879
_reflns_number_gt                3088
_reflns_number_total             5434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800329u-file002.cif
_cod_data_source_block           compound_(4b)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4071718