[<i>N</i>,<i>N</i>'-Bis(3-aminopropyl)ethylenediamine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''](trithiocyanurato-κ^2^<i>N</i>,<i>S</i>)zinc(II) ethanol solvate
Marek, Jaromír; Kopel, Pavel; Trávníček, Zdeněk; Acta Crystallographica Section C 59 (2003) m558–m560; doi:10.1107/S0108270103025836

data_2013606
_publ_section_title
;[<i>N</i>,<i>N</i>'-Bis(3-aminopropyl)ethylenediamine-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''](trithiocyanurato-\k^2^<i>N</i>,<i>S</i>)zinc(II)
 ethanol solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m558
_journal_page_last               m560
_journal_paper_doi               10.1107/S0108270103025836
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (C8 H22 N4)2 (C3 H N3 S3)] , C2 H6 O'
_chemical_formula_moiety         'C11 H23 N7 S3 Zn , C2 H6 O'
_chemical_formula_sum            'C13 H29 N7 O S3 Zn'
_chemical_formula_weight         460.98
_chemical_name_systematic
;
[N,N'-bis(3-aminopropyl)ethylenediamine-\k^4^N,N',N'',N'''][1,3,5-triazine-
2,4,6(1H,3H,5H)-trithione\k^2^N,S]zinc(II) ethanol solvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                93.592(10)
_cell_angle_beta                 102.316(11)
_cell_angle_gamma                112.167(14)
_cell_formula_units_Z            2
_cell_length_a                   9.0791(14)
_cell_length_b                   11.0455(15)
_cell_length_c                   11.3580(11)
_cell_measurement_reflns_used    2410
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      2.160
_cell_measurement_theta_min      26.5
_cell_volume                     1017.6(3)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2002)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1996)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.3
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Kuma KM4 with CCD area detector'
_diffrn_measurement_method       'rotation method, \w scan'
_diffrn_radiation_monochromator  'Enhance (Oxford Diffraction)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6681
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.055P)^2^+1.75P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.097
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                4279
_reflns_number_total             4458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1284.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (26 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2013606
_cod_database_fobs_code          2013606