Diaqua(sulfato-κ<i>O</i>)[2,4,6-tris(2-pyridyl)-1,3,5-triazine-κ^3^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^]zinc(II) dihydrate
Harvey, Miguel Angel; Baggio, Sergio; Baggio, Ricardo; Acta Crystallographica Section C 60 (2004) m498–m500; doi:10.1107/S0108270104019821

data_2014518
_publ_section_title
;Diaqua(sulfato-\k<i>O</i>)[2,4,6-tris(2-pyridyl)-1,3,5-triazine-\k^3^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^]zinc(II)
 dihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m498
_journal_page_last               m500
_journal_paper_doi               10.1107/S0108270104019821
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (S O4) (C18 H12 N6) (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C18 H16 N6 O6 S Zn , 2H2 O'
_chemical_formula_sum            'C18 H20 N6 O8 S Zn'
_chemical_formula_weight         545.83
_chemical_name_systematic
;
Diaqua(sulfato-\kO)[2,4,6-tris(2-pyridyl)-1,3,5-triazine-
\k^3^N^1^,N^2^,N^6^]zinc(II) dihydrate
;
_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                85.27(3)
_cell_angle_beta                 75.38(3)
_cell_angle_gamma                75.82(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7120(15)
_cell_length_b                   11.771(2)
_cell_length_c                   12.523(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     1066.2(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction        'SHELXTL/PC (Sheldrick, 1994)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_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 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/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  0.076
_diffrn_reflns_av_sigmaI/netI    0.175
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5725
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4670
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0697P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                2117
_reflns_number_total             4670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1195.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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014518
_cod_database_fobs_code          2014518