#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:28:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179921 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/16/7021642.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_7021642
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            'C25 H23 N4 O2 Rh'
_chemical_formula_weight         514.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-04-27
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                101.182(5)
_cell_angle_beta                 107.300(5)
_cell_angle_gamma                97.188(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1029(9)
_cell_length_b                   11.0362(7)
_cell_length_c                   12.7712(8)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.240
_cell_volume                     1178.61(17)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41071
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.753
_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            'translucent dark green'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rough fragment'
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0451
_refine_ls_R_factor_obs          0.0451
_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)+(0.0270P)²+1.1860P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0812
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_obs         0.0757
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                4283
_reflns_number_observed          4283
_reflns_number_total             5418
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50715g.txt
_cod_data_source_block           ARJAN5
_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 (35
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 (51 time).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1178.61(16)
_cod_database_code               7021642
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.11993(3) 0.30257(2) 0.32204(2) 0.02964(9) Uani 1 d .
C1 C 0.3152(4) 0.4025(3) 0.3465(3) 0.0423(8) Uani 1 d .
O1 O 0.4359(3) 0.4627(3) 0.3715(2) 0.0675(8) Uani 1 d .
C2 C 0.1825(4) 0.3124(3) 0.4761(3) 0.0430(9) Uani 1 d .
O2 O 0.2212(4) 0.3183(3) 0.5702(2) 0.0721(9) Uani 1 d .
N1 N 0.0726(3) 0.3000(2) 0.0713(2) 0.0337(6) Uani 1 d .
N2 N 0.0253(3) 0.2609(2) 0.1457(2) 0.0301(6) Uani 1 d .
C3 C -0.1061(3) 0.1656(3) 0.1055(2) 0.0292(7) Uani 1 d .
N4 N -0.1655(3) 0.1324(2) 0.18231(19) 0.0284(6) Uani 1 d .
N5 N -0.0900(3) 0.1892(2) 0.2887(2) 0.0325(6) Uani 1 d .
C11 C 0.1881(4) 0.4149(3) 0.1134(3) 0.0356(7) Uani 1 d .
C12 C 0.1502(4) 0.5287(3) 0.1566(3) 0.0426(8) Uani 1 d .
C13 C 0.2627(6) 0.6366(3) 0.1844(3) 0.0564(11) Uani 1 d .
H13 H 0.2397 0.7146 0.2126 0.068 Uiso 1 calc R
C14 C 0.4063(6) 0.6335(4) 0.1723(3) 0.0637(12) Uani 1 d .
H14 H 0.4816 0.7084 0.1945 0.076 Uiso 1 calc R
C15 C 0.4413(5) 0.5208(4) 0.1275(3) 0.0555(10) Uani 1 d .
H15 H 0.5402 0.5193 0.1190 0.067 Uiso 1 calc R
C16 C 0.3318(4) 0.4103(3) 0.0952(3) 0.0428(8) Uani 1 d .
C17 C -0.0087(5) 0.5363(4) 0.1676(3) 0.0598(11) Uani 1 d .
H17A H -0.0136 0.5124 0.2359 0.090 Uiso 1 calc R
H17B H -0.0892 0.4797 0.1025 0.090 Uiso 1 calc R
H17C H -0.0258 0.6219 0.1717 0.090 Uiso 1 calc R
C18 C 0.3664(5) 0.2869(4) 0.0457(4) 0.0658(12) Uani 1 d .
H18A H 0.4642 0.3016 0.0300 0.099 Uiso 1 calc R
H18B H 0.2820 0.2450 -0.0240 0.099 Uiso 1 calc R
H18C H 0.3755 0.2342 0.0990 0.099 Uiso 1 calc R
C21 C -0.1657(4) 0.1552(3) 0.3650(2) 0.0333(7) Uani 1 d .
C22 C -0.1853(4) 0.0336(3) 0.3793(3) 0.0379(8) Uani 1 d .
C23 C -0.2560(5) 0.0117(4) 0.4590(3) 0.0541(10) Uani 1 d .
H23 H -0.2726 -0.0701 0.4698 0.065 Uiso 1 calc R
C24 C -0.3019(5) 0.1051(4) 0.5217(3) 0.0566(11) Uani 1 d .
H24 H -0.3474 0.0874 0.5755 0.068 Uiso 1 calc R
C25 C -0.2816(4) 0.2231(4) 0.5063(3) 0.0544(10) Uani 1 d .
H25 H -0.3130 0.2869 0.5501 0.065 Uiso 1 calc R
C26 C -0.2156(4) 0.2516(3) 0.4271(3) 0.0445(9) Uani 1 d .
C27 C -0.1362(5) -0.0719(3) 0.3129(3) 0.0533(10) Uani 1 d .
H27A H -0.1869 -0.0806 0.2327 0.080 Uiso 1 calc R
H27B H -0.1667 -0.1498 0.3324 0.080 Uiso 1 calc R
H27C H -0.0233 -0.0537 0.3307 0.080 Uiso 1 calc R
C28 C -0.2042(5) 0.3806(4) 0.4042(4) 0.0698(13) Uani 1 d .
H28A H -0.0947 0.4196 0.4248 0.105 Uiso 1 calc R
H28B H -0.2540 0.4320 0.4486 0.105 Uiso 1 calc R
H28C H -0.2566 0.3733 0.3244 0.105 Uiso 1 calc R
C31 C -0.1940(3) 0.1050(3) -0.0149(2) 0.0270(6) Uani 1 d .
C32 C -0.1212(4) 0.0675(3) -0.0942(2) 0.0310(7) Uani 1 d .
H32 H -0.0114 0.0873 -0.0742 0.037 Uiso 1 calc R
C33 C -0.2124(4) 0.0006(3) -0.2030(3) 0.0372(8) Uani 1 d .
H33 H -0.1634 -0.0253 -0.2564 0.045 Uiso 1 calc R
C34 C -0.3730(4) -0.0282(3) -0.2338(3) 0.0425(9) Uani 1 d .
H34 H -0.4333 -0.0743 -0.3075 0.051 Uiso 1 calc R
C35 C -0.4448(4) 0.0106(3) -0.1561(3) 0.0417(8) Uani 1 d .
H35 H -0.5548 -0.0079 -0.1771 0.050 Uiso 1 calc R
C36 C -0.3565(4) 0.0765(3) -0.0478(3) 0.0342(7) Uani 1 d .
H36 H -0.4068 0.1026 0.0047 0.041 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'
O O 0.0106 0.0060 '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
C2 Rh1 C1 87.96(14) y
C2 Rh1 N5 94.11(13) y
C1 Rh1 N5 177.16(13) y
C2 Rh1 N2 169.89(12) y
C1 Rh1 N2 100.90(12) y
N5 Rh1 N2 76.88(9) y
O1 C1 Rh1 173.6(3) y
O2 C2 Rh1 179.8(4) y
N2 N1 C11 115.2(2) y
N1 N2 C3 116.3(2) y
N1 N2 Rh1 132.1(2) y
C3 N2 Rh1 111.30(18) y
N4 C3 N2 116.7(2) y
N4 C3 C31 117.3(2) y
N2 C3 C31 125.8(2) y
N5 N4 C3 117.1(2) y
N4 N5 C21 114.0(2) y
N4 N5 Rh1 116.32(18) y
C21 N5 Rh1 129.59(19) y
C12 C11 C16 121.7(3) y
C12 C11 N1 120.9(3) y
C16 C11 N1 116.9(3) y
C13 C12 C11 117.3(3) y
C13 C12 C17 120.4(3) y
C11 C12 C17 122.2(3) y
C14 C13 C12 122.0(4) y
C13 C14 C15 120.2(4) y
C16 C15 C14 120.4(4) y
C15 C16 C11 118.4(3) y
C15 C16 C18 121.4(3) y
C11 C16 C18 120.1(3) y
C22 C21 C26 121.5(3) y
C22 C21 N5 121.6(3) y
C26 C21 N5 116.9(3) y
C21 C22 C23 116.8(3) y
C21 C22 C27 122.9(3) y
C23 C22 C27 120.3(3) y
C24 C23 C22 122.3(4) y
C25 C24 C23 119.9(3) y
C24 C25 C26 121.2(4) y
C25 C26 C21 118.2(3) y
C25 C26 C28 121.0(3) y
C21 C26 C28 120.7(3) y
C36 C31 C32 118.9(3) y
C36 C31 C3 117.9(3) y
C32 C31 C3 123.1(3) y
C33 C32 C31 119.3(3) y
C34 C33 C32 121.1(3) y
C35 C34 C33 119.5(3) y
C34 C35 C36 120.2(3) y
C35 C36 C31 120.9(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 C2 1.855(3) y
Rh1 C1 1.876(3) y
Rh1 N5 2.027(2) y
Rh1 N2 2.090(2) y
C1 O1 1.130(4) y
C2 O2 1.134(4) y
N1 N2 1.276(3) y
N1 C11 1.439(4) y
N2 C3 1.382(4) y
C3 N4 1.339(4) y
C3 C31 1.479(4) y
N4 N5 1.311(3) y
N5 C21 1.429(4) y
C11 C12 1.397(5) y
C11 C16 1.400(5) y
C12 C13 1.381(5) y
C12 C17 1.506(5) y
C13 C14 1.365(6) y
C14 C15 1.382(6) y
C15 C16 1.381(5) y
C16 C18 1.499(5) y
C21 C22 1.386(4) y
C21 C26 1.406(5) y
C22 C23 1.398(5) y
C22 C27 1.499(5) y
C23 C24 1.364(6) y
C24 C25 1.353(6) y
C25 C26 1.385(5) y
C26 C28 1.505(5) y
C31 C36 1.387(4) y
C31 C32 1.393(4) y
C32 C33 1.388(4) y
C33 C34 1.374(5) y
C34 C35 1.373(5) y
C35 C36 1.375(4) y
