A Polymeric Chain in Which μ2,η2:η2-Ethene Symmetrically Bridges Tetra(trifluoroacetato) Dirhodium Molecules
F. Albert Cotton; Evgeny V. Dikarev; Marina A. Petrukhina; Robert E. Taylor; Journal of the American Chemical Society 123 (2001) 5831–5832; doi:10.1021/ja0160750

data_4115585
_publ_section_title
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 A Polymeric Chain in Which \m2,\h2:\h2-Ethene Symmetrically Bridges
 Tetra(trifluoroacetato) Dirhodium Molecules
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5831
_journal_page_last               5832
_journal_paper_doi               10.1021/ja0160750
_journal_volume                  123
_journal_year                    2001
_chemical_compound_source        synthesized
_chemical_formula_moiety         'Rh2 (O2 C C F3)4 (C2 H4)'
_chemical_formula_structural     '[Rh2(O2CCF3)4(\m2-\n2:\n2-C2H4)]'
_chemical_formula_sum            'C10 H4 F12 O8 Rh2'
_chemical_formula_weight         685.95
_chemical_name_systematic
; 
 Catena((\m2-\n2:\n2-ethylene)-tetrakis(\m2-trifluoroacetato-O,O')-
 dirhodium(II,II)
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5136(5)
_cell_length_b                   11.5136(5)
_cell_length_c                   7.2291(8)
_cell_measurement_reflns_used    222
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      4.0
_cell_volume                     958.31(12)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL V.5 (Siemens, 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2569
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    2.377
_exptl_crystal_density_method    none
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.117
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         458
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.134
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_obs          0.0312
_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^)+(0.0390P)^2^+7.4870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0794
_refine_ls_wR_factor_obs         0.0781
_reflns_number_observed          457
_reflns_number_total             458
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0160750_s1.cif
_cod_data_source_block           '[Rh2(O2CCF3)4(C2H4)]_(1)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+7.4870P] 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^)+(0.0390P)^2^+7.4870P] 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        958.3(1)
_cod_database_code               4115585