Reactivity of the molybdenacarbaborane anion [2,2,2,2-(CO)4-closo-2,1-MoCB10H11]‒: metal oxidation versus cage substitution†
Du, Shaowu; Kautz, Jason A.; McGrath, Thomas D.; Stone, F. Gordon A.; Journal of the Chemical Society, Dalton Transactions  (2001) 2791–; doi:10.1039/b105158j

data_7702677
_publ_section_title
;
 Reactivity of the molybdenacarbaborane anion
 [2,2,2,2-(CO)4-closo-2,1-MoCB10H11]--: metal oxidation versus cage
 substitution&#x2020;
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2791
_journal_paper_doi               10.1039/b105158j
_journal_year                    2001
_chemical_formula_moiety
'[2,2,2,2-(CNBu^t^)~4~-2-I-closo-2,1-MoCB~10~H~11~]'
_chemical_formula_sum            'C21.5 H48 B10 Cl I Mo N4'
_chemical_formula_weight         729.03
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_measurement_temperature    173(2)
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_cell_volume                     3906(3)
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_computing_molecular_graphics    'XP in SHELXTL-PC (Bruker, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       w-4/3q
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7092
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_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  120
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_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.88339
_exptl_absorpt_correction_T_min  0.61883
_exptl_absorpt_correction_type   'Numerical, SHELXTL-PC vs 5.03 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
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_refine_diff_density_max         0.630
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     379
_refine_ls_number_reflns         6849
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_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0567
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0012P)^2^+13.2881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                4440
_reflns_number_total             6849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105158j-1.txt
_cod_data_source_block           3
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 

The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3905.8(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C21.50 H48 B10 Cl I Mo N4'
_cod_database_code               7702677