Synthetic Diversity in the Formation of Triazoles from Nitriles and Diazo Compounds Using Metallocenes of Electropositive Metals
Evans, William J.; Montalvo, Elizabeth; Champagne, Timothy M.; Ziller, Joseph W.; DiPasquale, Antonio G.; Rheingold, Arnold L.; Organometallics 28 (2009) 2897–; doi:10.1021/om8012103

data_4069038
_publ_section_title
;
 Synthetic Diversity in the Formation of Triazoles from Nitriles and Diazo
 Compounds Using Metallocenes of Electropositive Metals
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2897
_journal_paper_doi               10.1021/om8012103
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C50 H80 N6 Si2 Sm2'
_chemical_formula_weight         1122.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
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_cell_angle_beta                 76.914(2)
_cell_angle_gamma                75.1220(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3605(9)
_cell_length_b                   12.3316(11)
_cell_length_c                   21.5539(19)
_cell_measurement_temperature    143(2)
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_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0229
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28753
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  0.7215
_exptl_absorpt_correction_T_min  0.5419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
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_exptl_crystal_size_min          0.15
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0279
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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^)+(0.0210P)^2^+1.8259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                10802
_reflns_number_total             12535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8012103_si_001.cif
_cod_data_source_block           em17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069038