Regioselective Iron-Catalyzed [2 + 2 + 2] Cycloaddition Reaction Forming 4,6-Disubstituted 2-Aminopyridines from Terminal Alkynes and Cyanamides.
Spahn, Nathan A.; Nguyen, Minh H.; Renner, Jonas; Lane, Timothy K.; Louie, Janis; The Journal of organic chemistry 82 (2017) 234–242; doi:10.1021/acs.joc.6b02374

data_4032213
_publ_section_title
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 Regioselective Iron-Catalyzed [2 + 2 + 2] Cycloaddition Reaction Forming
 4,6-Disubstituted 2-Aminopyridines from Terminal Alkynes and Cyanamides.
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_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              234
_journal_page_last               242
_journal_paper_doi               10.1021/acs.joc.6b02374
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C37 H51 Fe N7'
_chemical_formula_sum            'C37 H51 Fe N7'
_chemical_formula_weight         649.70
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 79.8305(12)
_cell_angle_gamma                72.2883(11)
_cell_formula_units_Z            2
_cell_length_a                   10.4251(2)
_cell_length_b                   12.3394(3)
_cell_length_c                   14.8471(3)
_cell_measurement_reflns_used    7594
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1780.04(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIRS97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.9427
_exptl_absorpt_correction_T_min  0.8823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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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^)+(0.0518P)^2^+0.7144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                6431
_reflns_number_total             8072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo6b02374_si_002.cif
_cod_data_source_block           jl056
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
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_cod_database_code               4032213