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_7010458
_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)2  (Cl 1-)2  (O C2 H5 1-)  O  Re'
_chemical_formula_structural     '(C4 H4 N2)2  (Cl)2  (O C2 H5) O Re'
_chemical_formula_sum            'C10 H13 Cl2 N4 O2 Re'
_chemical_formula_weight         478.34
_chemical_name_systematic
;
bis(1,4-pyrazine)-dichloro-ethoxy-oxo-rhenium(V)
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.67(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.804(3)
_cell_length_b                   9.061(3)
_cell_length_c                   14.253(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     1467.8(8)
_computing_cell_refinement       'KM4 package'
_computing_data_collection       'KM4 package'
_computing_data_reduction        'KM4 package'
_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       'KUMA K4'
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3574
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  4000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.645
_exptl_absorpt_correction_T_max  99.90
_exptl_absorpt_correction_T_min  74.56
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.143
_refine_diff_density_min         -2.300
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3340
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1105P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                1750
_reflns_number_total             3340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009295i.txt
_cod_data_source_block           3
_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^)+(0.1105P)^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^)+(0.1105P)^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_cell_volume        1467.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7010458