A Holmium(III) `Carbons Adjacent' Carborane Cluster, [Li(C~6~H~16~N~2~)~2~][Li~2~(C~6~H~16~N~2~)~2~{HoCl~2~(C~8~H~22~B~4~Si~2~)~2~}].0.5C~6~H~6~
Zhang, H.; Wang, Y.; Maguire, J. A.; Hosmane, N. S.; Acta Crystallographica Section C 52 (1996) 640–643; doi:10.1107/S010827019501273X

data_2004596
_publ_section_title
;A Holmium(III) `Carbons Adjacent' Carborane Cluster,
 [Li(C~6~H~16~N~2~)~2~][Li~2~(C~6~H~16~N~2~)~2~{HoCl~2~(C~8~H~22~B~4~Si~2~)~2~}].0.5C~6~H~6~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              640
_journal_page_last               643
_journal_paper_doi               10.1107/S010827019501273X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Li (C6 H16 N2)2][Li2 (C6 H16 N2)2 {Ho Cl2 (C8 H22 B4 Si2)2}] , 0.5C6 H6'
_chemical_formula_moiety
'[C~12~H~32~N~4~Li] + ,[C~28~H~76~B~8~Cl~2~HoLi~2~N~4~Si~4~] - ,0.5C~6~H~6~'
_chemical_formula_structural
'[C~40~H~108~N~8~B~8~Si~4~Cl~2~Li~3~Ho]0.5[C~6~H~6~]'
_chemical_formula_sum            'C43 H111 B8 Cl2 Ho Li3 N8 Si4'
_chemical_formula_weight         1195.89
_chemical_name_common
'Holmium "carbons adjacent" carborane-tmeda cluster'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.708(2)
_cell_length_b                   21.098(4)
_cell_length_c                   23.127(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     7164.7(19)
_computing_cell_refinement       'R3m/V diffractometer'
_computing_data_collection       'R3m/V diffractometer'
_computing_data_reduction        'R3m/V diffractometer'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_measurement_device       'R3m/V diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0926
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10428
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   '\y scan (SHELXTL-Plus; Sheldrick, 1990)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       plates
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.992
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         8681
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0437P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1148
_refine_ls_wR_factor_obs         0.0920
_reflns_number_observed          6428
_reflns_number_total             9977
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr1207.cif
_cod_data_source_block           yw-hobst
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0437P)^2^] 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^)+(0.0437P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7165(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C43 H111 B8 Cl2 Ho1 Li3 N8 Si4'
_cod_database_code               2004596
_cod_database_fobs_code          2004596