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_7010457
_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  (Cl 1-)2  O3  Re2 ),  0.5(C3 H6 O)'
_chemical_formula_structural
'((C4 H4 N2)2 (Cl)2 O Re) O ((Re O (C4 H4 N2)2 (Cl)2)  0.5(O C3 H6)'
_chemical_formula_sum            'C17.5 H19 Cl4 N8 O3.5 Re2'
_chemical_formula_weight         911.61
_chemical_name_systematic
;
(mu-oxo)-bis[bis(1,4-pyrazine)-dichloro-oxo-rhenium(v)] hemi acetone solvate
;
_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
_cell_angle_alpha                105.41(1)
_cell_angle_beta                 96.36(1)
_cell_angle_gamma                100.50(1)
_cell_formula_units_Z            2
_cell_length_a                   9.399(1)
_cell_length_b                   10.244(2)
_cell_length_c                   15.691(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      13
_cell_volume                     1411.7(4)
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6348
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  66
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.981
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3544
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'emerald green'
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.527
_refine_diff_density_min         -1.943
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.134
_refine_ls_goodness_of_fit_obs   1.240
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6118
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.134
_refine_ls_restrained_S_obs      1.240
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^ ] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1480
_refine_ls_wR_factor_obs         0.1429
_reflns_number_observed          4841
_reflns_number_total             6118
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009295i.txt
_cod_data_source_block           1
_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^)+(0.1000P)^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^)+(0.1000P)^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_formula_sum        'C17.50 H19 Cl4 N8 O3.50 Re2'
_cod_database_code               7010457
_diffrn_standards_decay_corr_max 1.043
_diffrn_standards_decay_corr_min 0.985