<i>trans</i>-Diaqua{5,5'-[(<i>E</i>,<i>E</i>)-pyridine-2,6-diylbis(methylidynenitrilo)]bis[pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione]}zinc(II) nitrate hexafluorophosphate trihydrate
Özdemir, Namık; Dinçer, Muharrem; Doğaner, Gamze; Astley, Demet; Astley, Stephen T.; Acta Crystallographica Section C 63 (2007) m147–m149; doi:10.1107/S0108270107008633

data_2015901
_publ_section_title
;<i>trans</i>-Diaqua{5,5'-[(<i>E</i>,<i>E</i>)-pyridine-2,6-diylbis(methylidynenitrilo)]bis[pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione]}zinc(II)
 nitrate hexafluorophosphate trihydrate
;
_journal_coeditor_code           GD3092
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m147
_journal_page_last               m149
_journal_paper_doi               10.1107/S0108270107008633
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Zn (C15 H11 N7 O4) (H2 O)2] (P F6) (N O3), 3H2 O'
_chemical_formula_moiety         'C15 H15 N7 O6 Zn 2+, F6 P -, N O3 -, 3(H2 O)'
_chemical_formula_sum            'C15 H21 F6 N8 O12 P Zn'
_chemical_formula_weight         715.74
_chemical_name_systematic
;
trans-Diaqua{5,5'-[(E,E)-pyridine-2,6-
diylbis(methylidynenitrilo)]bis[pyrimidine-2,4(1H,3H)-dione]}zinc(II) nitrate
hexafluoridophosphate trihydrate
;
_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           SHELXL-97
_cell_angle_alpha                81.433(6)
_cell_angle_beta                 77.957(6)
_cell_angle_gamma                73.665(6)
_cell_formula_units_Z            2
_cell_length_a                   8.8127(7)
_cell_length_b                   11.5868(9)
_cell_length_c                   13.5365(11)
_cell_measurement_reflns_used    14841
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      1.84
_cell_volume                     1291.22(18)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18919
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.8357
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.343
_refine_ls_extinction_coef       0.0030(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6038
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.2167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                5161
_reflns_number_total             6038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3092.cif
_cod_data_source_block           I
_cod_database_code               2015901
_cod_database_fobs_code          2015901