#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/16/7021643.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7021643
loop_
_publ_author_name
'Zhu, Di'
'Budzelaar, Peter H. M.'
_publ_section_title
;
 N-Aryl β-diiminate complexes of the platinum metals.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11343
_journal_page_last               11354
_journal_paper_doi               10.1039/c3dt50715g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C31 H35 N4 Rh'
_chemical_formula_weight         566.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-05-09
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.278(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4591(6)
_cell_length_b                   14.4822(8)
_cell_length_c                   16.3759(9)
_cell_measurement_reflns_used    312
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.010
_cell_volume                     2674.0(3)
_computing_data_collection
;
Nonius "Collect" program suite (Nonius, 1999)
;
_computing_data_reduction
;
Nonius "EvalCCD" program suite (Duisenberg, 1998)
;
_computing_molecular_graphics
;
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF (Beurskens et al., 1996),
PATTY (Beurskens et al., 1987)
;
_diffrn_ambient_temperature      208(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'area detector φ and ω scan'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rough thick platelet'
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0270
_refine_ls_R_factor_obs          0.0270
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0252P)²+3.8935P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0673
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_obs         0.0620
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                4029
_reflns_number_observed          4029
_reflns_number_total             4705
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50715g.txt
_cod_data_source_block           ARJAN6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (43
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (74 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7021643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Rh1 Rh 0.223074(17) 0.067509(13) 0.111425(11) 0.02033(7) Uani 1 d .
N1 N 0.12756(18) 0.11951(14) 0.19332(12) 0.0211(4) Uani 1 d .
N2 N 0.06325(17) 0.19415(14) 0.18647(12) 0.0216(4) Uani 1 d .
C3 C 0.0657(2) 0.25557(17) 0.12534(15) 0.0211(5) Uani 1 d .
N4 N 0.14343(18) 0.26339(14) 0.07356(13) 0.0233(5) Uani 1 d .
N5 N 0.21846(18) 0.19785(14) 0.06524(12) 0.0232(5) Uani 1 d .
C11 C 0.1244(2) 0.07768(17) 0.27354(15) 0.0219(5) Uani 1 d .
C12 C 0.0259(2) 0.02765(18) 0.28676(16) 0.0260(6) Uani 1 d .
C13 C 0.0293(3) -0.01139(19) 0.36494(17) 0.0330(6) Uani 1 d .
H13 H -0.0354 -0.0469 0.3750 0.040 Uiso 1 calc R
C14 C 0.1249(3) 0.0009(2) 0.42758(17) 0.0358(7) Uani 1 d .
H14 H 0.1261 -0.0269 0.4796 0.043 Uiso 1 calc R
C15 C 0.2196(3) 0.0544(2) 0.41396(17) 0.0338(7) Uani 1 d .
H15 H 0.2837 0.0646 0.4576 0.041 Uiso 1 calc R
C16 C 0.2212(2) 0.09315(18) 0.33664(16) 0.0265(6) Uani 1 d .
C17 C -0.0840(3) 0.0205(2) 0.22130(17) 0.0371(7) Uani 1 d .
H17A H -0.1356 0.0725 0.2262 0.056 Uiso 1 calc R
H17B H -0.1251 -0.0366 0.2288 0.056 Uiso 1 calc R
H17C H -0.0620 0.0209 0.1668 0.056 Uiso 1 calc R
C18 C 0.3239(3) 0.1517(2) 0.32248(18) 0.0395(7) Uani 1 d .
H18A H 0.3759 0.1631 0.3751 0.059 Uiso 1 calc R
H18B H 0.2946 0.2100 0.2978 0.059 Uiso 1 calc R
H18C H 0.3676 0.1198 0.2854 0.059 Uiso 1 calc R
C21 C 0.2988(2) 0.23040(17) 0.01239(17) 0.0271(6) Uani 1 d .
C22 C 0.4151(2) 0.25256(19) 0.04847(18) 0.0323(6) Uani 1 d .
C23 C 0.4918(3) 0.2814(2) -0.0030(2) 0.0416(8) Uani 1 d .
H23 H 0.5704 0.2971 0.0201 0.050 Uiso 1 calc R
C24 C 0.4544(3) 0.2872(2) -0.0872(2) 0.0459(9) Uani 1 d .
H24 H 0.5080 0.3055 -0.1215 0.055 Uiso 1 calc R
C25 C 0.3394(3) 0.2665(2) -0.1219(2) 0.0431(8) Uani 1 d .
H25 H 0.3149 0.2717 -0.1796 0.052 Uiso 1 calc R
C26 C 0.2580(3) 0.23800(19) -0.07278(17) 0.0324(6) Uani 1 d .
C27 C 0.4562(3) 0.2474(2) 0.1410(2) 0.0476(8) Uani 1 d .
H27A H 0.5398 0.2627 0.1543 0.071 Uiso 1 calc R
H27B H 0.4440 0.1854 0.1602 0.071 Uiso 1 calc R
H27C H 0.4112 0.2908 0.1682 0.071 Uiso 1 calc R
C28 C 0.1318(3) 0.2176(2) -0.11045(19) 0.0457(8) Uani 1 d .
H28A H 0.1080 0.1596 -0.0886 0.069 Uiso 1 calc R
H28B H 0.1243 0.2130 -0.1703 0.069 Uiso 1 calc R
H28C H 0.0812 0.2668 -0.0968 0.069 Uiso 1 calc R
C31 C -0.0200(2) 0.33242(18) 0.12394(15) 0.0226(5) Uani 1 d .
C32 C 0.0043(2) 0.42070(19) 0.09840(16) 0.0298(6) Uani 1 d .
H32 H 0.0743 0.4318 0.0775 0.036 Uiso 1 calc R
C33 C -0.0740(3) 0.4926(2) 0.10352(18) 0.0359(7) Uani 1 d .
H33 H -0.0567 0.5521 0.0860 0.043 Uiso 1 calc R
C34 C -0.1765(3) 0.4777(2) 0.13392(17) 0.0369(7) Uani 1 d .
H34 H -0.2287 0.5268 0.1381 0.044 Uiso 1 calc R
C35 C -0.2022(3) 0.3907(2) 0.15805(18) 0.0380(7) Uani 1 d .
H35 H -0.2727 0.3801 0.1784 0.046 Uiso 1 calc R
C36 C -0.1253(2) 0.3182(2) 0.15281(17) 0.0300(6) Uani 1 d .
H36 H -0.1446 0.2587 0.1690 0.036 Uiso 1 calc R
C41 C 0.1616(3) -0.0722(2) 0.1240(2) 0.0451(8) Uani 1 d .
H41 H 0.0934 -0.0477 0.1403 0.054 Uiso 1 calc R
C42 C 0.2653(3) -0.0625(2) 0.17868(19) 0.0452(9) Uani 1 d .
H42 H 0.2637 -0.0286 0.2275 0.054 Uiso 1 calc R
C43 C 0.3825(4) -0.1022(3) 0.1663(2) 0.0643(12) Uani 1 d .
H43A H 0.4300 -0.1163 0.2207 0.077 Uiso 1 calc R
H43B H 0.3677 -0.1605 0.1358 0.077 Uiso 1 calc R
C44 C 0.4513(3) -0.0419(3) 0.1214(3) 0.0615(11) Uani 1 d .
H44A H 0.4988 -0.0805 0.0906 0.074 Uiso 1 calc R
H44B H 0.5063 -0.0060 0.1620 0.074 Uiso 1 calc R
C45 C 0.3785(3) 0.0244(2) 0.0611(2) 0.0396(7) Uani 1 d .
H45 H 0.4036 0.0863 0.0630 0.047 Uiso 1 calc R
C46 C 0.2804(3) 0.0028(2) 0.00467(18) 0.0433(8) Uani 1 d .
H46 H 0.2397 0.0510 -0.0267 0.052 Uiso 1 calc R
C47 C 0.2329(4) -0.0940(2) -0.0107(2) 0.0606(11) Uani 1 d .
H47A H 0.1977 -0.1002 -0.0696 0.073 Uiso 1 calc R
H47B H 0.2991 -0.1376 0.0011 0.073 Uiso 1 calc R
C48 C 0.1443(4) -0.1188(3) 0.0391(3) 0.0683(12) Uani 1 d .
H48A H 0.1460 -0.1859 0.0471 0.082 Uiso 1 calc R
H48B H 0.0656 -0.1025 0.0083 0.082 Uiso 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Rh1 N5 85.39(8) y
N1 Rh1 C41 93.52(10) y
N5 Rh1 C41 156.53(12) y
N1 Rh1 C45 158.69(11) y
N5 Rh1 C45 95.39(10) y
C41 Rh1 C45 94.00(12) y
N1 Rh1 C46 165.01(12) y
N5 Rh1 C46 95.29(10) y
C41 Rh1 C46 79.90(12) y
C45 Rh1 C46 36.24(12) y
N1 Rh1 C42 94.81(9) y
N5 Rh1 C42 167.05(12) y
C41 Rh1 C42 36.42(13) y
C45 Rh1 C42 79.75(11) y
C46 Rh1 C42 87.87(11) y
N2 N1 C11 108.60(18) y
N2 N1 Rh1 128.12(16) y
C11 N1 Rh1 123.25(15) y
N1 N2 C3 121.8(2) y
N4 C3 N2 129.2(2) y
N4 C3 C31 116.1(2) y
N2 C3 C31 114.0(2) y
N5 N4 C3 122.0(2) y
N4 N5 C21 109.04(19) y
N4 N5 Rh1 127.70(16) y
C21 N5 Rh1 123.19(16) y
C12 C11 C16 122.0(2) y
C12 C11 N1 120.7(2) y
C16 C11 N1 117.3(2) y
C11 C12 C13 117.7(2) y
C11 C12 C17 121.6(2) y
C13 C12 C17 120.6(2) y
C14 C13 C12 121.4(3) y
C13 C14 C15 119.8(3) y
C14 C15 C16 120.8(3) y
C15 C16 C11 118.2(2) y
C15 C16 C18 120.5(2) y
C11 C16 C18 121.3(2) y
C26 C21 C22 122.0(2) y
C26 C21 N5 119.2(2) y
C22 C21 N5 118.8(2) y
C23 C22 C21 118.2(3) y
C23 C22 C27 120.5(3) y
C21 C22 C27 121.2(2) y
C24 C23 C22 120.8(3) y
C25 C24 C23 120.4(3) y
C24 C25 C26 121.2(3) y
C21 C26 C25 117.4(3) y
C21 C26 C28 121.5(2) y
C25 C26 C28 121.1(3) y
C36 C31 C32 118.2(2) y
C36 C31 C3 119.8(2) y
C32 C31 C3 121.9(2) y
C33 C32 C31 120.4(3) y
C34 C33 C32 120.6(3) y
C35 C34 C33 119.5(3) y
C34 C35 C36 120.6(3) y
C35 C36 C31 120.7(3) y
C42 C41 C48 127.0(3) y
C42 C41 Rh1 72.83(18) y
C48 C41 Rh1 108.6(2) y
C41 C42 C43 124.4(3) y
C41 C42 Rh1 70.75(17) y
C43 C42 Rh1 112.5(2) y
C44 C43 C42 114.4(3) y
C43 C44 C45 115.1(3) y
C46 C45 C44 126.1(3) y
C46 C45 Rh1 72.00(17) y
C44 C45 Rh1 109.0(2) y
C45 C46 C47 123.9(3) y
C45 C46 Rh1 71.76(16) y
C47 C46 Rh1 112.4(2) y
C48 C47 C46 113.8(3) y
C47 C48 C41 114.2(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 N1 2.022(2) y
Rh1 N5 2.031(2) y
Rh1 C41 2.165(3) y
Rh1 C45 2.182(3) y
Rh1 C46 2.185(3) y
Rh1 C42 2.191(3) y
N1 N2 1.302(3) y
N1 C11 1.453(3) y
N2 C3 1.343(3) y
C3 N4 1.339(3) y
C3 C31 1.482(3) y
N4 N5 1.304(3) y
N5 C21 1.450(3) y
C11 C12 1.390(4) y
C11 C16 1.393(4) y
C12 C13 1.394(4) y
C12 C17 1.505(4) y
C13 C14 1.373(4) y
C14 C15 1.383(4) y
C15 C16 1.388(4) y
C16 C18 1.502(4) y
C21 C26 1.394(4) y
C21 C22 1.396(4) y
C22 C23 1.386(4) y
C22 C27 1.507(4) y
C23 C24 1.372(5) y
C24 C25 1.372(5) y
C25 C26 1.398(4) y
C26 C28 1.498(4) y
C31 C36 1.388(4) y
C31 C32 1.389(4) y
C32 C33 1.387(4) y
C33 C34 1.372(4) y
C34 C35 1.368(4) y
C35 C36 1.383(4) y
C41 C42 1.361(5) y
C41 C48 1.526(5) y
C42 C43 1.508(4) y
C43 C44 1.459(5) y
C44 C45 1.516(5) y
C45 C46 1.358(5) y
C46 C47 1.509(5) y
C47 C48 1.457(5) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159582
