Tetra-μ-acetato-bis{[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]rhodium(II)}(<i>Rh</i>—<i>Rh</i>) tetrahydrofuran tetrasolvate
André, Vânia; Duarte, M. Teresa; Trindade, Alexandre F.; Góis, Pedro M. P.; Afonso, Carlos A. M.; Acta Crystallographica Section C 64 (2008) m345–m348; doi:10.1107/S0108270108026589

data_2016811
_publ_section_title
;Tetra-\m-acetato-bis{[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]rhodium(II)}(<i>Rh</i>---<i>Rh</i>)
 tetrahydrofuran tetrasolvate
;
_journal_coeditor_code           HJ3081
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m345
_journal_page_last               m348
_journal_paper_doi               10.1107/S0108270108026589
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Rh2 (C2 H3 O2 O)4 (C27 H36 N2)2] , 4C4 H8 O'
_chemical_formula_moiety         'C62 H84 N4 O8 Rh2 , 4C4 H8 O'
_chemical_formula_sum            'C78 H116 N4 O12 Rh2'
_chemical_formula_weight         1507.56
_chemical_name_systematic
;
Tetra-\m-acetato-bis{[1,3-bis(2,6-diisopropylphenyl)imidazol-2-
ylidene]rhodium(II)](Rh---Rh) tetrahydrofuran tetrasolvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.388(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.509(4)
_cell_length_b                   33.708(6)
_cell_length_c                   11.967(3)
_cell_measurement_reflns_used    4779
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.18
_cell_volume                     3947.2(19)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
;
ORTEP-3.2 (Farrugia, 1997) and  Mercury (Version 1.4; Macrae <i>et
al.</i>,  2006)
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38595
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9319
_exptl_absorpt_correction_T_min  0.8701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.922
_refine_ls_extinction_coef       0.0050(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         9028
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0714
_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\^)+(0.0392P)\^2\^+9.4018P], P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                6488
_reflns_number_total             9028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3081.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016811
_cod_database_fobs_code          2016811