Preparation of Multiple Cocrystals of Trithiocyanuric Acid with Some N-Donor Compounds
Nagarajan, V.; Pedireddi, Venkateswara Rao; Crystal Growth & Design 14 (2014) 4803–; doi:10.1021/cg500961n

data_4511848
_publ_section_title
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 Preparation of Multiple Cocrystals of Trithiocyanuric Acid with Some
 N-Donor Compounds
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4803
_journal_paper_doi               10.1021/cg500961n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '2(C3 H3 N3 S3), (C12 H12 N2)'
_chemical_formula_sum            'C18 H18 N8 S6'
_chemical_formula_weight         538.76
_chemical_name_systematic        'Trithiocyanuric acid+1,2-bis(4-pyridyl)ethane'
_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-97
_cell_angle_alpha                66.83(1)
_cell_angle_beta                 85.04(1)
_cell_angle_gamma                78.22(1)
_cell_formula_units_Z            1
_cell_length_a                   7.084(1)
_cell_length_b                   10.356(1)
_cell_length_c                   11.362(1)
_cell_measurement_temperature    298(2)
_cell_volume                     750.15(16)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker, APEX CCD area detector'
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16375
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.172
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.208
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc 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_gt          0.2781
_refine_ls_wR_factor_ref         0.2919
_reflns_number_gt                3606
_reflns_number_total             4562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500961n_si_002.cif
_cod_data_source_block           1c
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511844--4511849.cif.
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_cod_original_cell_volume        750.15(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511848