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_7015489
_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         'C18 H22 B10 Se '
_chemical_formula_sum            'C18 H22 B10 Se'
_chemical_formula_weight         425.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Apr 6 15:25:49 2006'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.32(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.759(4)
_cell_length_b                   14.445(3)
_cell_length_c                   13.734(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     2106.3(11)
_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      -0.06054
_diffrn_orient_matrix_UB_12      0.04628
_diffrn_orient_matrix_UB_13      -0.03492
_diffrn_orient_matrix_UB_21      -0.07036
_diffrn_orient_matrix_UB_22      -0.04536
_diffrn_orient_matrix_UB_23      -0.00073
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_diffrn_orient_matrix_UB_32      0.02436
_diffrn_orient_matrix_UB_33      0.06499
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.095
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        -0.23
_diffrn_standards_interval_count 200
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_refine_ls_shift/esd_max         8.3840
_refine_ls_shift/esd_mean        0.0320
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0328
_reflns_number_observed          2659
_reflns_number_total             5027
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_cod_data_source_file            c0dt01658f.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo) +
0.00001(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) + 0.00001(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2106.2(9)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C18 H22 B10 Se '
_cod_database_code               7015489