Two Cd and Hg peroxodisulfate complexes with aromatic amines
M. Enriqueta Díaz de Vivar; Miguel Angel Harvey; María Teresa Garland; Sergio Baggio; Ricardo Baggio; Acta Crystallographica Section C 61 (2005) m240–m244; doi:10.1107/S0108270105009273

data_2014818
_publ_section_title
;
 Two Cd and Hg peroxodisulfate complexes with aromatic amines
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m240
_journal_page_last               m244
_journal_paper_doi               10.1107/S0108270105009273
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Hg (C10 H8 N2)2 (O8 S2)] , 0.4H2 O'
_chemical_formula_moiety         'C20 H16 Hg N4 O8 S2 , 0.4H2 O'
_chemical_formula_sum            'C20 H16.8 Hg N4 O8.4 S2'
_chemical_formula_weight         712.28
_chemical_name_systematic
;
catena-poly[[[bis(2,2'-bipyridine-\k^2^N,N')mercury(II)]-\m-peroxodisulfato-
\k^2^O:O'] 0.4-hydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.689(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3340(11)
_cell_length_b                   30.125(6)
_cell_length_c                   10.4340(17)
_cell_measurement_reflns_used    2344
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      22.65
_cell_measurement_theta_min      3.12
_cell_volume                     2239.8(7)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'XP in SHELXTL-PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13178
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.12
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.118
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.715
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.035P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                4000
_reflns_number_total             4938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1102.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C20 H16.80 Hg N4 O8.40 S2'
_cod_database_code               2014818
_cod_database_fobs_code          2014818