90MZ09 - [C6H9S3][C12H4N4]1.5
Bryce, Martin R.; Mazid, Muhammed A.; Hursthouse, Michael B.; Lamond, Steven J.; Crystal Structure Report Archive  (1990) 1046–; doi:

data_1519116
_publ_section_title
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 90MZ09 - [C6H9S3][C12H4N4]1.5
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1046
_journal_year                    1990
_chemical_formula_sum            'C48 H30 N12 S6'
_chemical_formula_weight         967.20
_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
_cell_angle_alpha                72.98(5)
_cell_angle_beta                 80.27(2)
_cell_angle_gamma                73.73(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6400(10)
_cell_length_b                   9.940(3)
_cell_length_c                   14.473(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1135.8(6)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.593
_diffrn_measured_fraction_theta_max 0.593
_diffrn_measurement_device_type  'ENRAF NOnius CAD4'
_diffrn_measurement_method       'Sequential collection'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0040
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2385
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unk
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unk
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.504
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.504
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1309P)^2^+0.8610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2185
_reflns_number_gt                2385
_reflns_number_total             2385
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-1046.cif
_cod_data_source_block           90mz09
_cod_depositor_comments
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Citation :
Bryce, Martin R. and Mazid, Muhammed A. and Hursthouse, Michael B. and 
Lamond, Steven J. (1990) University of Southampton, Crystal Structure Report 
Archive. (doi:10.5258/ecrystals/1046)
http://ecrystals.chem.soton.ac.uk/1046/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
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_cod_original_cell_volume        1135.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519116