A tetranuclear organorhenium(i) complex of the 2,3,5,6-tetrafluoro-7,7,8,8-tetracyano-p-quinodimethane radical anion, TCNQF4˙−
Maity, Amarendra N.; Sarkar, Biprajit; Niemeyer, Mark; Sieger, Monika; Duboc, Carole; Zalis, Stanislav; Kaim, Wolfgang; Dalton Transactions  (2008) 5749–5753; doi:10.1039/b807977c

data_7004501
_publ_section_title
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 A tetranuclear organorhenium(i) complex of the
 2,3,5,6-tetrafluoro-7,7,8,8-tetracyano-p-quinodimethane radical anion,
 TCNQF4&#x02D9;&#x2212;
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_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              5749
_journal_page_last               5753
_journal_paper_doi               10.1039/b807977c
_journal_year                    2008
_chemical_formula_sum            'C66 H36 Cl4 F22 N12 O12 P3 Re4'
_chemical_formula_weight         2586.58
_chemical_name_common
;
tetra(rhenium(tri-carbonyl)(bipyridin)) (m4-(2,3,5,6-
tetrafluoro-7,7,8,8-tetracyano-p-quinodimethane))
;
_chemical_name_systematic
;
tetra(rhenium(tri-carbonyl)(bipyridin))
{m4-(2,3,5,6-tetrafluoro-7,7,8,8-tetracyano-p-quinodimethane)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.500(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.542(2)
_cell_length_b                   9.301(5)
_cell_length_c                   26.235(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.1
_cell_measurement_theta_min      10.3
_cell_volume                     4082(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8561
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         2.31
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.216
_exptl_absorpt_correction_T_max  0.315
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2446
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         6.033
_refine_diff_density_min         -2.783
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1034P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2264
_reflns_number_gt                4263
_reflns_number_total             8282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807977c.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 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004501