An organic channel structure formed by the supramolecular assembly of trithiocyanuric acid and 4,4′‐bipyridyl
Ranganathan, Anupama; Pedireddi, V. R.; Chatterjee, Swati; Rao, C. N. R.; Journal of Materials Chemistry 9 (1999) 2407–; doi:10.1039/a905344a

data_7213147
_publ_section_title
;
 An organic channel structure formed by the supramolecular assembly of
 trithiocyanuric acid and 4,4&#x2032;&#x2010;bipyridyl
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2407
_journal_paper_doi               10.1039/a905344a
_journal_volume                  9
_journal_year                    1999
_chemical_formula_structural     '2(C3H3N3S3): C10H8N2:C8H10'
_chemical_formula_sum            'C24 H24 N8 S6'
_chemical_formula_weight         616.87
_chemical_name_systematic
; 
 ? 
;
_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                102.16(1)
_cell_angle_beta                 93.46(1)
_cell_angle_gamma                90.68(1)
_cell_formula_units_Z            2
_cell_length_a                   10.324(1)
_cell_length_b                   11.615(1)
_cell_length_c                   12.319(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1441.0(2)
_computing_structure_refinement  'SHELXSTL-PLUS (Sheldrick)'
_computing_structure_solution    'SHELXSTL-PLUS (Sheldrick)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CCD-area detector, Siemens'
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.1363
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6134
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.505
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       needles
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.125
_refine_ls_goodness_of_fit_obs   1.432
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_restrained_S_obs      1.432
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_obs          0.0818
_refine_ls_shift/esd_max         0.441
_refine_ls_shift/esd_mean        0.023
_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         0.2548
_refine_ls_wR_factor_obs         0.2189
_reflns_number_observed          1994
_reflns_number_total             4109
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            905344asup1.cif
_cod_data_source_block           junk4
_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               7213147