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_7050067
_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_compound_source
;
?
;
_chemical_formula_moiety         ' C12 H18 Cl2 Hg1 N6 S2 '
_chemical_formula_sum            'C12 H18 Cl2 Hg N6 S2'
_chemical_formula_weight         581.94
_chemical_name_systematic
;
?
;
_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
_audit_creation_date             04-05-08
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                82.063(3)
_cell_angle_beta                 80.698(3)
_cell_angle_gamma                83.015(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8204(15)
_cell_length_b                   9.9196(16)
_cell_length_c                   11.1329(18)
_cell_measurement_reflns_used    9340
_cell_measurement_temperature    120
_cell_measurement_theta_max      61.970
_cell_measurement_theta_min      5.250
_cell_volume                     947.1(3)
_computing_cell_refinement
;
SAINT (Siemens ,1995)
;
_computing_data_collection
;
SMART (Siemens, 1993)
;
_computing_data_reduction
;
SAINT (Siemens ,1995)
;
_computing_molecular_graphics
;
ATOMS (Shape Software, 2000.)
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Betteridge et al., 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type
;
Bruker SMART
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12512
_diffrn_reflns_theta_full        27.577
_diffrn_reflns_theta_max         30.985
_diffrn_reflns_theta_min         1.867
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.634
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Siemens, 1996)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.09
_refine_diff_density_min         -1.93
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0027
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.004173
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method,Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
4.34 5.89 2.32
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0696
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0694
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                5171
_reflns_number_total             5533
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            b416816j.txt
_cod_data_source_block           CRYSTALS_cif
_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_original_formula_sum        ' C12 H18 Cl2 Hg1 N6 S2 '
_cod_database_code               7050067