5-Amino-3-imino-1,2,6,7-tetracyano-3H-pyrrolizine: synthesis of alkylimino derivatives. X-Ray crystal and molecular structures of the hex-5-enyl, and Langmuirâ€“Blodgett film of the octyl and octadecyl derivatives
Flamini, Alberto; Fares, Vincenzo; Capobianchi, Aldo; Valentini, Veronica; Journal of the Chemical Society, Perkin Transactions 1  (2001) 3069–; doi:10.1039/b103423p

data_7204155
_publ_contact_author             'Dr Alberto Flamini'
_publ_section_title
;
 5-Amino-3-imino-1,2,6,7-tetracyano-3H-pyrrolizine: synthesis of
 alkylimino derivatives. X-Ray crystal and molecular structures of the
 hex-5-enyl, and Langmuir\^a&#x20AC;&#x201C;Blodgett film of the octyl
 and octadecyl derivatives
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3069
_journal_paper_doi               10.1039/b103423p
_journal_year                    2001
_chemical_compound_source
;
;
_chemical_formula_sum            'C17 H13 N7'
_chemical_formula_weight         315.34
_chemical_name_systematic
;
5-amino-3-(6-hexenyl)-imino-1,2,6,7-tetracyano-pyrrolizine
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 102.810
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.136
_cell_length_b                   30.470
_cell_length_c                   9.285
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      55
_cell_measurement_theta_min      40
_cell_measurement_wavelength     1.54180
_cell_volume                     1692.753
_computing_molecular_graphics
;
SHELXTL PC, Siemens Analytical X-Ray Instruments, Madison, WI, 1990
;
_computing_structure_refinement
;
SHELXTL PC, Siemens Analytical X-Ray Instruments, Madison, WI, 1990
;
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'MSC-AFC5 diffractometer'
_diffrn_measurement_method       '\q-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_theta_max         124
_diffrn_reflns_theta_min         5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    ' 0.649 mm-1 '
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   'semiempirical via \y scans (TEXSAN, 1985)'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       platelets
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.20
_refine_ls_hydrogen_treatment    'H atoms rigid to parent C atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1492
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_obs          0.0684
_refine_ls_shift/esd_max         0.135
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     W=1/(\s^2(Fo)+0.0005Fo^2)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1094
_refine_ls_wR_factor_obs         0.0982
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_observed          1492
_reflns_number_total             2660
_reflns_observed_criterion       'F > 6.0 sigma(F)'
_cod_data_source_file            b103423p.txt
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_thermal_displace_type' value 'uani' changed to
'Uani' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'W=1/(\s^2(Fo)+0.0005Fo^2)' 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)+0.0005Fo^2)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H13 C17 N7'
_cod_database_code               7204155