Oxygen initiated unprecedented condensation of propargylamine into the 1,3-di(propargylimino)propylateanion coordinated to cobalt(iii)
Sidorov, Aleksei A.; Ponina, Marina O.; Deomidov, Sergei M.; Novotortsev, Vladimir M.; Nefedov, Sergei E.; Eremenko, Igor L.; Moiseev, Ilya I.; Demonceau, Albert; Chemical Communications  (2000) 1383–; doi:10.1039/b000004n

data_7110839
_publ_section_title
;
 Oxygen initiated unprecedented condensation of propargylamine into the
 1,3-di(propargylimino)propylateanion coordinated to cobalt(iii)
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1383
_journal_paper_doi               10.1039/b000004n
_journal_year                    2000
_chemical_formula_sum            'C22 H38 Co N4 O4'
_chemical_formula_weight         481.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                66.36
_cell_angle_beta                 79.60
_cell_angle_gamma                75.89
_cell_formula_units_Z            1
_cell_length_a                   6.528(3)
_cell_length_b                   10.634(4)
_cell_length_c                   11.041(4)
_cell_measurement_temperature    293(2)
_cell_volume                     678.0(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3675
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.663
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             257
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.173
_refine_ls_goodness_of_fit_obs   1.229
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_restrained_S_obs      1.229
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_obs          0.0463
_refine_ls_shift/esd_max         -0.068
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1326
_refine_ls_wR_factor_obs         0.1310
_reflns_number_observed          3033
_reflns_number_total             3388
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000004nsup1.cif
_cod_data_source_block           copr
_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 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110839