Structural, spectroscopic and computational studies of the HgL2Cl2 complex (L = 3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal structure of L
Kovács, Attila; Nemcsok, Dénes; Pokol, György; Mészáros Szécsényi, Katalin; Leovac, Vukadin M.; Jaćimović, Željko K.; Radosavljević Evans, Ivana; Howard, Judith A. K.; Tomić, Zoran D.; Giester, Gerald; New Journal of Chemistry 29 (2005) 833–; doi:10.1039/b416816j

data_7050066
_publ_section_title
;
 Structural, spectroscopic and computational studies of the HgL2Cl2
 complex (L = 3,5-dimethyl-1-thiocarboxamide pyrazole) and the crystal
 structure of L
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              833
_journal_paper_doi               10.1039/b416816j
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C6 H9 N3 S'
_chemical_formula_weight         155.22
_chemical_name_systematic
;
3,5-dimethyl-1-thiocarboxamide pyrazole
;
_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                68.710(3)
_cell_angle_beta                 73.310(3)
_cell_angle_gamma                76.700(3)
_cell_formula_units_Z            4
_cell_length_a                   8.413(2)
_cell_length_b                   9.333(2)
_cell_length_c                   10.846(2)
_cell_measurement_temperature    140(2)
_cell_volume                     752.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6836
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.354
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.4300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                2850
_reflns_number_total             3698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416816j.txt
_cod_data_source_block           PzCS
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050066