Complexed bridging ligands: oxorhenium(V) compounds with mono-coordinated pyrazine or pyrimidine as possible building blocks for the construction of polynuclear architectures †
Iengo, Elisabetta; Zangrando, Ennio; Mestroni, Stefano; Fronzoni, Giovanna; Stener, Mauro; Alessio, Enzo; Journal of the Chemical Society, Dalton Transactions  (2001) 1338–; doi:10.1039/b009295i

data_7010460
_publ_section_title
;
 Complexed bridging ligands: oxorhenium(V) compounds with
 mono-coordinated pyrazine or pyrimidine as possible building blocks
 for the construction of polynuclear architectures&#x200A;&#x2020;
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1338
_journal_paper_doi               10.1039/b009295i
_journal_year                    2001
_chemical_formula_moiety
'((C4 H4 N2)4 O2 Re 1+), (Na 1+), 2(P F6 1-), 2(H2 O)'
_chemical_formula_structural
'((C4 H4 N2)4 O2 Re) (P F6) (Na P F6 ) 2(H2 O)'
_chemical_formula_sum            'C16 H20 F12 N8 Na O4 P2 Re'
_chemical_formula_weight         887.53
_chemical_name_systematic
;
trans-dioxo-tetrakis(1,4-pyrazine)-rhenium(V) sodium 
bis(exafluorophosphate) dihydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.94(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.243(1)
_cell_length_b                   14.793(2)
_cell_length_c                   10.560(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12
_cell_volume                     1436.1(3)
_computing_cell_refinement       'CELDIM (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'WinGX 1.63 (Farrugia, 1999)'
_computing_molecular_graphics    'Ortep3/Windows (Farrugia,1997)'
_computing_publication_material  'WinGX 1.63 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4187
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.476
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7206
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.238
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_obs          0.0396
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0993
_refine_ls_wR_factor_obs         0.0955
_reflns_number_observed          3451
_reflns_number_total             4187
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009295i.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'psi scan' changed to 'psi-scan'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7010460
_diffrn_standards_decay_corr_max 1.088
_diffrn_standards_decay_corr_min 1.000