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_4069037
_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            'C26 H41 La N2 Si'
_chemical_formula_weight         548.61
_chemical_name_common            em3
_chemical_name_systematic
;
 ?
;
_space_group.centring_type       P
_space_group_IT_number           176
_space_group.IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.6995(12)
_cell_length_b                   19.6995(12)
_cell_length_c                   14.4043(18)
_cell_measurement_reflns_used    7034
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.51
_cell_volume                     4841.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_refln_scan_rate          5
_diffrn_refln_scan_width         0.3
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34518
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.8526
_exptl_absorpt_correction_T_min  0.7902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.989
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     155
_refine_ls_number_reflns         4103
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_refine_ls_R_factor_all          0.0579
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_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+0.6869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                3274
_reflns_number_total             4103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8012103_si_001.cif
_cod_data_source_block           uci25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               4069037