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_2014817
_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
'[Cd2 (C2 H3 O2)2 (S2 O8) (C15 H11 N3) (H2 O)] , 7H2 O'
_chemical_formula_moiety         'C34 H32 Cd2 N6 O14 S2 , 7H2 O'
_chemical_formula_sum            'C34 H46 Cd2 N6 O21 S2'
_chemical_formula_weight         1163.69
_chemical_name_systematic
;
\m-peroxodisulfato-1\kO:2\kO'-bis[(acetato-\k^2^O,O')aqua(2,2':6',2''-
terpyridine-\k^3^N,N',N'')cadmium(II) heptahydrate
;
_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           SHELXL97
_cell_angle_alpha                87.526(8)
_cell_angle_beta                 74.913(8)
_cell_angle_gamma                87.249(8)
_cell_formula_units_Z            2
_cell_length_a                   11.059(6)
_cell_length_b                   14.254(7)
_cell_length_c                   14.615(8)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      3.01
_cell_volume                     2221(2)
_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 0.983
_diffrn_measured_fraction_theta_max 0.887
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18276
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9474
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.067P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                6121
_reflns_number_total             9478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1102.cif
_cod_data_source_block           I
_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 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014817
_cod_database_fobs_code          2014817