New Rh(I) and Rh(III) Bisimidazol-2-ylidene Complexes: Synthesis, Reactivity, and Molecular Structures
Macarena Poyatos; Mercedes Sanaú; Eduardo Peris; Inorganic Chemistry 42 (2003) 2572–2576; doi:10.1021/ic026212+

data_4327458
_publ_section_title
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 New Rh(I) and Rh(III) Bisimidazol-2-ylidene Complexes: Synthesis,
 Reactivity, and Molecular Structures
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2572
_journal_page_last               2576
_journal_paper_doi               10.1021/ic026212+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C25 H36 I2 N4 Rh2'
_chemical_formula_weight         852.20
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.208(4)
_cell_length_b                   16.727(5)
_cell_length_c                   24.192(7)
_cell_measurement_temperature    293(2)
_cell_volume                     5749(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            45970
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    3.316
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_F_000             3280
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.149
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+3.7225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                5627
_reflns_number_total             8713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0262122B_2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4327458