Tetraaquabis[5-(3-pyridyl-κ<i>N</i>)pyrimidine]zinc(II) bis(trifluoromethanesulfonate): a novel cationic complex and three-dimensional hydrogen-bonded network
Hou, Gui-Ge; Ma, Li-Ying; Dai, Xian-Ping; Acta Crystallographica Section C 67 (2011) m321–m323; doi:10.1107/S0108270111036274

data_2018262
_publ_section_title
;
 Tetraaquabis[5-(3-pyridyl-\k<i>N</i>)pyrimidine]zinc(II)
 bis(trifluoromethanesulfonate): a novel cationic complex and
 three-dimensional hydrogen-bonded network
;
_journal_coeditor_code           SQ3296
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m321
_journal_page_last               m323
_journal_paper_doi               10.1107/S0108270111036274
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C9 H7 N3)2 (H2 O)4] (C F3 S O3)2'
_chemical_formula_moiety         'C18 H22 N6 O4 Zn 2+, 2(C F3 O3 S -)'
_chemical_formula_sum            'C20 H22 F6 N6 O10 S2 Zn'
_chemical_formula_weight         749.93
_chemical_name_systematic
;
Tetraaquabis[5-(3-pyridyl-\k<i>N</i>)pyrimidine]zinc(II)
bis(trifluoromethanesulfonate)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.187(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3597(15)
_cell_length_b                   17.198(3)
_cell_length_c                   9.6857(16)
_cell_measurement_reflns_used    3342
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.251
_cell_measurement_theta_min      2.368
_cell_volume                     1534.5(4)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7904
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.8048
_exptl_absorpt_correction_T_min  0.7471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.926
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1235P)^2^+2.7820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                2428
_reflns_number_total             2854
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3296.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2018262
_cod_database_fobs_code          2018262