A copper(I) complex of 4-amino-3-thioxo-6-methyl-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
Razak, Ibrahim Abdul; Chinnakali, Kandasamy; Fun, Hoong-Kun; Yang, Ping; Zeng, Wen-Ru; Xie, Fu-Xin; Tian, Yu-Peng; Zhang, Hao; Acta Crystallographica Section C 55 (1999) 1092–1093; doi:10.1107/S0108270199003893

data_2008737
_publ_section_title
;
 A copper(I) complex of
 4-amino-3-thioxo-6-methyl-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1092
_journal_page_last               1093
_journal_paper_doi               10.1107/S0108270199003893
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (C4 H6 N4 O1)2] Cl'
_chemical_formula_sum            'C8 H12 Cl Cu N8 O2 S2'
_chemical_formula_weight         415.37
_chemical_name_systematic
;
Copper(I) complex of 4-amino-5-oxo-3-thioxo-6-methyl-2,3,4,5-tetra-hydro-
1,2,4-triazine
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8678(5)
_cell_length_b                   11.4996(4)
_cell_length_c                   10.0894(3)
_cell_measurement_reflns_used    4351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.12
_cell_volume                     1492.97(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9130
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ', empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0261P)^2^+1.6821P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                1316
_reflns_number_total             1709
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1282.cif
_cod_data_source_block           I
_cod_database_code               2008737