Crystal Structures of Triazine-3-thione Derivatives by Reaction with Copper and Cobalt Salts
López-Torres, Elena; Mendiola, M. Antonia; Pastor, César J.; Inorganic Chemistry 45 (2006) 3103–3112; doi:10.1021/ic052009d

data_4331990
_publ_section_title
;
 Crystal Structures of Triazine-3-thione Derivatives by Reaction with
 Copper and Cobalt Salts
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3103
_journal_page_last               3112
_journal_paper_doi               10.1021/ic052009d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C30 H20 N6 S2'
_chemical_formula_weight         528.64
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 93.817(2)
_cell_angle_gamma                101.781(2)
_cell_formula_units_Z            2
_cell_length_a                   5.85400(10)
_cell_length_b                   11.5205(3)
_cell_length_c                   19.5150(4)
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7909
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.144
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            colorle
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisma
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.12
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_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.067
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     343
_refine_ls_number_reflns         4091
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_refine_ls_R_factor_all          0.0748
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_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^)+(0.1354P)^2^+0.3748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                3314
_reflns_number_total             4091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052009dsup1.cif
_cod_data_source_block           L2_m
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331990