A <i>closo</i>-12-Vertex Dinickelaborane: [(η^5^-C~5~H~5~)~2~Ni~2~B~10~H~10~]
Jian-Min Dou; Chun-Hua Hu; Jian-Ming Gu; Yong Nie; Hai-Jun Yao; Ruo-Shui Jin; Pei-Ju Zheng; Acta Crystallographica Section C 54 (1998) 1418–1419; doi:10.1107/S0108270198004077

data_2007696
_publ_section_title
;
 A <i>closo</i>-12-Vertex Dinickelaborane:
 [(\h^5^-C~5~H~5~)~2~Ni~2~B~10~H~10~]
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1418
_journal_page_last               1419
_journal_paper_doi               10.1107/S0108270198004077
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ni2 (B10 H10) (C5 H5)2]'
_chemical_formula_moiety         'C10 H20 B10 Ni2'
_chemical_formula_sum            'C10 H20 B10 Ni2'
_chemical_formula_weight         365.78
_chemical_name_systematic
' 1,2-di-\h^5^-cyclopentadienyl-1,2-dinickela-closo-dodecaborane'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5440(10)
_cell_length_b                   9.017(2)
_cell_length_c                   15.1200(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.31
_cell_measurement_theta_min      9.31
_cell_volume                     1601.5(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3083
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        1.6_variation
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.331
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   'psi-scans (North et al., 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Square prism'
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.696
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    H_atoms:_see_text
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.061P)^2^+0.57P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                2343
_reflns_number_total             2961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1225.cif
_cod_data_source_block           bm1225
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.061P)^2^+0.57P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.061P)^2^+0.57P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007696