Bis[1-hydroxy-4,4,5,5-tetramethyl-2-(1,3-thiazol-2-yl-κ<i>N</i>)-2,3-dihydro-1<i>H</i>-imidazole-κ<i>N</i>^3^]dinitratomercury(II)
Jiu-Li Chang; Li-Ya Wang; Kai Jiang; Acta Crystallographica Section E 61 (2005) m2100–m2102; doi:10.1107/S1600536805030060

data_2206960
_publ_section_title
Bis[1-hydroxy-4,4,5,5-tetramethyl-2-(1,3-thiazol-2-yl-\k<i>N</i>)-2,3-dihydro-1<i>H</i>-imidazole-\k<i>N</i>^3^]dinitratomercury(II)
_journal_coeditor_code           HB6265
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2100
_journal_page_last               m2102
_journal_paper_doi               10.1107/S1600536805030060
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Hg (C10 H15 N3 O S)2 (N O3)2]'
_chemical_formula_moiety         'C20 H30 Hg N6 O2 S2, 2(N O3)'
_chemical_formula_sum            'C20 H30 Hg N8 O8 S2'
_chemical_formula_weight         775.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.739(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.758(4)
_cell_length_b                   13.580(3)
_cell_length_c                   11.587(3)
_cell_measurement_reflns_used    6354
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.33
_cell_volume                     2800.5(11)
_computing_cell_refinement       'APEX II '
_computing_data_collection       'APEX II (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker 2004)'
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11946
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.704
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0197
_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^)+(0.0288P)^2^+3.1412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                2498
_reflns_number_total             3212
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6265.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2800.3(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206960
_cod_database_fobs_code          2206960