Crystal structure of dichlorido[2-(1<i>H</i>-imidazol-2-yl-κ<i>N</i>^3^)imidazolato-κ<i>N</i>]bis(tri-<i>n</i>-butylphosphane-κ<i>P</i>)rhodium(III)
Jin-Long; Ebihara, Masahiro; Acta Crystallographica Section E 70 (2014) 362–364; doi:10.1107/S1600536814022454

data_2240113
_publ_section_title
;
 Crystal structure of
 dichlorido[2-(1<i>H</i>-imidazol-2-yl-\k<i>N</i>^3^)imidazolato-\k<i>N</i>]bis(tri-<i>n</i>-butylphosphane-\k<i>P</i>)rhodium(III)
;
_journal_coeditor_code           FF2131
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              362
_journal_page_last               364
_journal_paper_doi               10.1107/S1600536814022454
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Rh (C6 H5 N4) Cl2 (C12 H27 P)2]'
_chemical_formula_moiety         'C30 H59 Cl2 N4 P2 Rh'
_chemical_formula_sum            'C30 H59 Cl2 N4 P2 Rh'
_chemical_formula_weight         711.56
_chemical_name_systematic
Dichlorido[2-(1<i>H</i>-imidazol-2-yl-\k<i>N</i>^3^)imidazolido-\k<i>N</i>]bis(tri-<i>n</i>-butylphosphane-\k<i>P</i>)rhodium(III)
_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                 97.233(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.969(2)
_cell_length_b                   18.725(3)
_cell_length_c                   16.894(3)
_cell_measurement_reflns_used    11010
_cell_measurement_temperature    296.1500
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.2640
_cell_volume                     3756.1(11)
_computing_cell_refinement
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>Yadokari-XG 2009</i> (Wakita, 2001; Kabuto <i>et al.</i>,
2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28742
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.8706
_exptl_absorpt_correction_T_min  0.7624
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>NUMABS</i>; Higashi, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.604
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0491P)^2^+1.6706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                7761
_reflns_number_total             8556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ff2131sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240113
_cod_database_fobs_code          2240113