(μ-Perfluorosebacato-κ^2^<i>O</i>:<i>O</i>')bis[aquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)] perfluorosebacate bis[triaqua(perfluorosebacato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)] 3.32-hydrate
Ibrahim, Kani; Şahin, Onur; Filiz, Yilmaz; Büyükgüngör, Orhan; Acta Crystallographica Section E 62 (2006) m1909–m1911; doi:10.1107/S1600536806027656

data_2209796
_publ_section_title
;(\m-Perfluorosebacato-\k^2^<i>O</i>:<i>O</i>')bis[aquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)]
 perfluorosebacate
 bis[triaqua(perfluorosebacato-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)]
 3.32-hydrate
;
_journal_coeditor_code           CI2094
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1909
_journal_page_last               m1911
_journal_paper_doi               10.1107/S1600536806027656
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
;
[Zn2 (C10 F16 O4) (C12 H8 N2)4 (H2 O)2] (C10 F16 O4) ,
[Zn (C10 F16 O4) (C12 H8 N2) (H2 O)3] , 3.32H2 O
;
_chemical_formula_moiety
'C58 H36 F16 N8 O6 Zn2 2+ , C10 F16 O4 2- , 2C22 H14 F16 N2 O7 Zn , 3.32H2 O'
_chemical_formula_sum            'C112 H70.63 F64 N12 O27.32 Zn4'
_chemical_formula_weight         3499.05
_chemical_name_systematic
;
(\m-Perfluorosebacato-\k^2^O:O')bis[aquabis(1,10-phenanthroline-
\k^2^N,N')zinc(II)] perfluorosebacate bis[triaqua(perfluorosebacato-
\kO)(1,10-phenanthroline-\k^2^N,N')zinc(II)] 3.32-hydrate
;
_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
_cell_angle_alpha                70.556(12)
_cell_angle_beta                 81.673(13)
_cell_angle_gamma                70.530(11)
_cell_formula_units_Z            1
_cell_length_a                   13.505(2)
_cell_length_b                   15.271(2)
_cell_length_c                   17.332(3)
_cell_measurement_reflns_used    46049
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      1.82
_cell_volume                     3175.6(9)
_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      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46049
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1741.2
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.402
_refine_diff_density_min         -0.779
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         15080
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0623P)^2^+3.9061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                12163
_reflns_number_total             15080
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2094.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2209796
_cod_database_fobs_code          2209796