Synthesis, structural, spectroscopic and electrochemical studies of carborane substituted naphthyl selenides.
Guzyr, Olexandr; Viñas, Clara; Wada, Hideki; Hayashi, Satoko; Nakanishi, Waro; Teixidor, Francesc; Puga, Alberto V.; David, Vasile; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3402–3411; doi:10.1039/c0dt01658f

data_7015488
_publ_section_title
;
 Synthesis, structural, spectroscopic and electrochemical studies of
 carborane substituted naphthyl selenides.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3402
_journal_page_last               3411
_journal_paper_doi               10.1039/c0dt01658f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C13 H20 B10 Se '
_chemical_formula_sum            'C13 H20 B10 Se'
_chemical_formula_weight         363.36
_space_group_IT_number           2
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_audit_creation_date             'Thu Apr 6 15:14:26 2006'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                84.03(2)
_cell_angle_beta                 113.26(2)
_cell_angle_gamma                85.61(2)
_cell_formula_units_Z            2
_cell_length_a                   7.589(2)
_cell_length_b                   16.898(4)
_cell_length_c                   7.614(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     884.8(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      292.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.07381
_diffrn_orient_matrix_UB_12      -0.02790
_diffrn_orient_matrix_UB_13      0.13528
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_diffrn_orient_matrix_UB_22      -0.04956
_diffrn_orient_matrix_UB_23      -0.03717
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_diffrn_orient_matrix_UB_32      -0.01910
_diffrn_orient_matrix_UB_33      -0.03464
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_sigmaI/netI    0.063
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        -2.00
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0523
_refine_ls_shift/esd_max         5.9879
_refine_ls_shift/esd_mean        0.0274
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000(Fo^2^)]'
_refine_ls_weighting_scheme      calc
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_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            c0dt01658f.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo) +
0.00000(Fo^2^)]' 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) + 0.00000(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        884.8(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C13 H20 B10 Se '
_cod_database_code               7015488