Three zinc(II) complexes presenting a ZnN~6~ chromophore and with peroxodisulfate as the counter-ion
Harvey, Miguel Angel; Baggio, Sergio; Ibañez, Andrés; Baggio, Ricardo; Acta Crystallographica Section C 60 (2004) m375–m381; doi:10.1107/S0108270104014337

data_2014165
_publ_section_title
;
 Three zinc(II) complexes presenting a ZnN~6~ chromophore and with
 peroxodisulfate as the counter-ion
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m375
_journal_page_last               m381
_journal_paper_doi               10.1107/S0108270104014337
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C18 H12 N6)2] (S2 O8) , 2H2 O'
_chemical_formula_moiety         'C36 H24 N12 Zn 2+ , O8 S2 2- , 2H2 O'
_chemical_formula_sum            'C36 H28 N12 O10 S2 Zn'
_chemical_formula_weight         918.19
_chemical_name_systematic
;
bis[2,4,6-tris(2-pyridyl)-1,3,5-triazine-\k^2^N^2^,N^4^]zinc(II)
hexaoxo-\m-peroxo-disulfate(VI) dihydrate
;
_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                 92.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9490(18)
_cell_length_b                   9.782(2)
_cell_length_c                   43.031(9)
_cell_measurement_reflns_used    212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.12
_cell_volume                     3761.9(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1694
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            21243
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[SADABS (Sheldrick, 1996) in SAINT (Bruker, 2000)]'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         6597
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.045P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                2740
_reflns_number_total             6601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1063.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30

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_database_code               2014165
_cod_database_fobs_code          2014165