Formation of new nickel-containing nineteen-vertex metallaborane clusters prepared from the anti-B18H22 borane cluster: molecular structures of [Ni(THF)4(H2O)2][B18H20Ni(η5-C5H5)]2 and [B18H19(2-THF)Ni(η5-C5H5)]
Taylor, Jesse W.; Englich, Ulrich; Ruhlandt-Senge, Karin; Spencer, James T.; Journal of the Chemical Society, Dalton Transactions  (2002) 3392–; doi:10.1039/b203594d

data_7011755
_publ_section_title
;
 Formation of new nickel-containing nineteen-vertex metallaborane
 clusters prepared from the anti-B18H22 borane cluster: molecular
 structures of [Ni(THF)4(H2O)2][B18H20Ni(\h5-C5H5)]2 and
 [B18H19(2-THF)Ni(\h5-C5H5)]
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3392
_journal_paper_doi               10.1039/b203594d
_journal_year                    2002
_chemical_formula_sum            'C42 H118 B36 Ni3 O10'
_chemical_formula_weight         1348.66
_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                115.2020(10)
_cell_angle_beta                 98.9130(10)
_cell_angle_gamma                99.04
_cell_formula_units_Z            1
_cell_length_a                   12.1061(3)
_cell_length_b                   12.7869(3)
_cell_length_c                   13.6348(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_volume                     1826.98(7)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT and SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11631
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        No
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.8545
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7945
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0970P)^2^+1.7566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                6561
_reflns_number_total             7945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203594d.txt
_cod_data_source_block           ube051
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1827.01(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011755
_refine_ls_weighting_scheme_1    0.0970
_refine_ls_weighting_scheme_2    1.7566