First Hg^II^‒ω-Thiocaprolactam Complex
Nuñez Gaytán, María Elena; Bernès, Sylvain; Rodríguez de San Miguel Guerrero, Eduardo; Bernal U., Juan Pablo; De Gyves, Josefina; Acta Crystallographica Section C 54 (1998) 49–51; doi:10.1107/S0108270197012444

data_2006926
_publ_section_title
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 First Hg^II^--\w-Thiocaprolactam Complex
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              49
_journal_page_last               51
_journal_paper_doi               10.1107/S0108270197012444
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Hg Cl2 (C6 H11 N1 S1)2]'
_chemical_formula_moiety         'C12 H22 Cl2 Hg N2 S2'
_chemical_formula_sum            'C12 H22 Cl2 Hg N2 S2'
_chemical_formula_weight         529.93
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                73.410(10)
_cell_angle_beta                 85.820(10)
_cell_angle_gamma                76.780(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1260(10)
_cell_length_b                   8.7950(10)
_cell_length_c                   15.0820(10)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      2.5
_cell_volume                     881.85(18)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1995)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens P4/PC'
_diffrn_measurement_method       \q-2\q
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3872
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.256
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   '27 \y scans (Fait, 1991)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.73
_refine_ls_extinction_coef       0.0064(6)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0376P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.087
_refine_ls_wR_factor_obs         .080
_reflns_number_gt                2492
_reflns_number_total             3072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1061.cif
_cod_data_source_block           hg2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0376P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0376P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        881.9(2)
_cod_database_code               2006926