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_7110838
_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            'C14 H20 Co0.5 N2 O2'
_chemical_formula_weight         277.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.830(3)
_cell_length_b                   15.354(3)
_cell_length_c                   15.282(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3467.4(12)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3101
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.527
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_F_000             1180
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.311
_refine_ls_goodness_of_fit_obs   1.351
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.312
_refine_ls_restrained_S_obs      1.351
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_obs          0.0483
_refine_ls_shift/esd_max         0.058
_refine_ls_shift/esd_mean        0.005
_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         0.1344
_refine_ls_wR_factor_obs         0.1214
_reflns_number_observed          2516
_reflns_number_total             3101
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000004nsup1.cif
_cod_data_source_block           nnco
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_original_formula_sum        'C14 H20 Co0.50 N2 O2'
_cod_database_code               7110838