Di-μ-methanolato-bis[(η^4^-tetrafluorobenzobarrelene)rhodium(I)]
García-Orduña, Pilar; Mena, Inmaculada; Casado, Miguel A.; Lahoz, Fernando J.; Acta Crystallographica Section C 68 (2012) m113–m116; doi:10.1107/S0108270112012930

data_2018449
_publ_section_title
;
 Di-\m-methanolato-bis[(\h^4^-tetrafluorobenzobarrelene)rhodium(I)]
;
_journal_coeditor_code           BM3117
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m113
_journal_page_last               m116
_journal_paper_doi               10.1107/S0108270112012930
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Rh2 (C H3 O)2 (C12 H6 F4)2]'
_chemical_formula_moiety         'C26 H18 F8 O2 Rh2'
_chemical_formula_sum            'C26 H18 F8 O2 Rh2'
_chemical_formula_weight         720.22
_chemical_name_common
;
bis(methanolate)bis(tetrafluorobenzobarrelene)rhodium
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.7648(17)
_cell_length_b                   10.8166(7)
_cell_length_c                   8.0542(5)
_cell_measurement_reflns_used    1665
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      1.58
_cell_volume                     2244.6(2)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'APEX2 (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18639
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(absorption corrections based on face indexing, using
APEX2; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+2.9733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                2700
_reflns_number_total             3241
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3117.cif
_cod_data_source_block           I
_cod_database_code               2018449
_cod_database_fobs_code          2018449