A Dinuclear Holmium(III) `Carbons Apart' Carborane Cluster, [C~34~H~92~B~8~Cl~4~Ho~2~Li~2~N~6~Si~4~].C~10~H~8~
Zhang, H.; Wang, Y.; Maguire, J. A.; Hosmane, N. S.; Acta Crystallographica Section C 52 (1996) 8–11; doi:10.1107/S0108270195010110

data_2004443
_publ_section_title
;
 A Dinuclear Holmium(III) `Carbons Apart' Carborane Cluster,
 [C~34~H~92~B~8~Cl~4~Ho~2~Li~2~N~6~Si~4~].C~10~H~8~
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              8
_journal_page_last               11
_journal_paper_doi               10.1107/S0108270195010110
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Ho2 Li2 Cl4 (C8 H22 B4 Si2)2 (C6 H16 N2)3], C10 H8'
_chemical_formula_structural
'[C~34~H~92~N~6~B~8~Li~2~Cl~4~Si~4~Ho~2~][C~10~H~8~]'
_chemical_formula_sum            'C44 H100 B8 Cl4 Ho2 Li2 N6 Si4'
_chemical_formula_weight         1397.68
_chemical_name_common            'Holmium carbons apart carborane cluster'
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                98.93(2)
_cell_angle_beta                 90.46(2)
_cell_angle_gamma                114.00(2)
_cell_formula_units_Z            2
_cell_length_a                   11.996(3)
_cell_length_b                   13.048(3)
_cell_length_c                   25.017(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     3522.9(18)
_computing_cell_refinement       'R3m/V diffractometer control software'
_computing_data_collection       'R3m/V diffractometer control software'
_computing_data_reduction        'R3m/V diffractometer control software'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990a)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      230(2)
_diffrn_measurement_device       'Nicolet 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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6937
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       plate
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_obs          0.0419
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0775P)^2^+2.5509P] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1254
_refine_ls_wR_factor_obs         0.1042
_reflns_number_observed          5258
_reflns_number_total             6544
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sz1042.cif
_cod_data_source_block           ywhobsp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(F~o~^2^)+(0.0775P)^2^+2.5509P] where P =
(F~o~^2^+2F~c~^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^(F~o~^2^)+(0.0775P)^2^+2.5509P] where P =
(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3523(2)
_cod_database_code               2004443