#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:28:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179921 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/16/7021644.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_7021644
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            'C23 H19 N4 O2 Rh'
_chemical_formula_weight         486.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                90.00
_cell_angle_beta                 114.211(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8493(11)
_cell_length_b                   11.4303(6)
_cell_length_c                   15.1654(11)
_cell_measurement_reflns_used    234
_cell_measurement_temperature    248(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.310
_cell_volume                     2031.4(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      248(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.951
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36461
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.868
_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            'dark purple-red'
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rough fragment'
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.108
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0206
_refine_ls_R_factor_obs          0.0206
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0130P)²+1.6756P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0474
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_obs         0.0437
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                4023
_reflns_number_observed          4023
_reflns_number_total             4660
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50715g.txt
_cod_data_source_block           ARJAN7
_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 (33
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 (47 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7021644
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.209000(11) 0.023767(12) 0.361192(9) 0.02057(4) Uani 1 d .
C1 C 0.23256(16) 0.17849(17) 0.40682(14) 0.0295(4) Uani 1 d .
O1 O 0.25201(13) 0.27076(13) 0.43607(11) 0.0461(4) Uani 1 d .
C2 C 0.33363(16) -0.01514(16) 0.47687(13) 0.0270(4) Uani 1 d .
O2 O 0.40742(12) -0.02994(14) 0.54906(10) 0.0413(4) Uani 1 d .
N1 N 0.07003(12) 0.06774(13) 0.24245(10) 0.0219(3) Uani 1 d .
N2 N -0.01294(12) 0.00240(12) 0.18714(10) 0.0217(3) Uani 1 d .
C3 C -0.00719(14) -0.11513(15) 0.19774(12) 0.0210(3) Uani 1 d .
N4 N 0.08432(12) -0.18190(13) 0.24396(10) 0.0213(3) Uani 1 d .
N5 N 0.18181(12) -0.13955(12) 0.30387(10) 0.0211(3) Uani 1 d .
C11 C 0.05837(14) 0.18806(14) 0.21020(12) 0.0211(3) Uani 1 d .
C12 C -0.00074(15) 0.26705(16) 0.24260(13) 0.0254(4) Uani 1 d .
C13 C 0.00106(17) 0.38418(17) 0.21808(14) 0.0316(4) Uani 1 d .
H13 H -0.0379 0.4399 0.2389 0.038 Uiso 1 calc R
C14 C 0.05892(18) 0.41971(17) 0.16393(15) 0.0355(5) Uani 1 d .
H14 H 0.0608 0.4995 0.1495 0.043 Uiso 1 calc R
C15 C 0.11414(17) 0.33914(17) 0.13069(14) 0.0312(4) Uani 1 d .
H15 H 0.1518 0.3643 0.0925 0.037 Uiso 1 calc R
C16 C 0.11482(15) 0.22135(16) 0.15291(12) 0.0243(4) Uani 1 d .
C17 C -0.06157(18) 0.22843(19) 0.30353(16) 0.0381(5) Uani 1 d .
H17A H -0.0975 0.2955 0.3188 0.057 Uiso 1 calc R
H17B H -0.0072 0.1938 0.3629 0.057 Uiso 1 calc R
H17C H -0.1193 0.1711 0.2683 0.057 Uiso 1 calc R
C18 C 0.17364(18) 0.13312(18) 0.11558(15) 0.0357(5) Uani 1 d .
H18A H 0.2245 0.0856 0.1688 0.054 Uiso 1 calc R
H18B H 0.2174 0.1735 0.0858 0.054 Uiso 1 calc R
H18C H 0.1171 0.0834 0.0681 0.054 Uiso 1 calc R
C21 C 0.26875(14) -0.22809(15) 0.33501(12) 0.0222(3) Uani 1 d .
C22 C 0.24321(17) -0.34438(16) 0.34312(14) 0.0291(4) Uani 1 d .
H22 H 0.1672 -0.3675 0.3260 0.035 Uiso 1 calc R
C23 C 0.33023(19) -0.42632(19) 0.37656(15) 0.0377(5) Uani 1 d .
H23 H 0.3131 -0.5051 0.3825 0.045 Uiso 1 calc R
C24 C 0.44194(19) -0.3928(2) 0.40113(14) 0.0397(5) Uani 1 d .
H24 H 0.5008 -0.4485 0.4242 0.048 Uiso 1 calc R
C25 C 0.46670(17) -0.2779(2) 0.39175(14) 0.0350(5) Uani 1 d .
H25 H 0.5428 -0.2552 0.4085 0.042 Uiso 1 calc R
C26 C 0.38085(15) -0.19506(18) 0.35795(13) 0.0278(4) Uani 1 d .
H26 H 0.3983 -0.1168 0.3505 0.033 Uiso 1 calc R
C31 C -0.11441(14) -0.17923(15) 0.14293(12) 0.0217(3) Uani 1 d .
C32 C -0.21922(15) -0.12385(18) 0.11343(13) 0.0287(4) Uani 1 d .
H32 H -0.2224 -0.0441 0.1273 0.034 Uiso 1 calc R
C33 C -0.31929(17) -0.1851(2) 0.06365(15) 0.0373(5) Uani 1 d .
H33 H -0.3899 -0.1465 0.0437 0.045 Uiso 1 calc R
C34 C -0.31639(17) -0.3020(2) 0.04318(14) 0.0383(5) Uani 1 d .
H34 H -0.3845 -0.3432 0.0092 0.046 Uiso 1 calc R
C35 C -0.21288(18) -0.35814(18) 0.07291(14) 0.0350(5) Uani 1 d .
H35 H -0.2103 -0.4382 0.0596 0.042 Uiso 1 calc R
C36 C -0.11243(16) -0.29744(16) 0.12227(14) 0.0293(4) Uani 1 d .
H36 H -0.0421 -0.3366 0.1420 0.035 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
C1 Rh1 C2 86.10(8) y
C1 Rh1 N1 92.54(7) y
C2 Rh1 N1 176.37(7) y
C1 Rh1 N5 176.54(7) y
C2 Rh1 N5 96.51(7) y
N1 Rh1 N5 84.99(6) y
O1 C1 Rh1 176.83(17) y
O2 C2 Rh1 174.45(17) y
N2 N1 C11 112.78(13) y
N2 N1 Rh1 129.11(12) y
C11 N1 Rh1 118.10(11) y
N1 N2 C3 120.52(14) y
N4 C3 N2 128.65(15) y
N4 C3 C31 115.41(15) y
N2 C3 C31 115.64(15) y
N5 N4 C3 122.84(15) y
N4 N5 C21 111.32(14) y
N4 N5 Rh1 126.06(11) y
C21 N5 Rh1 122.25(11) y
C12 C11 C16 122.78(16) y
C12 C11 N1 119.53(16) y
C16 C11 N1 117.52(15) y
C13 C12 C11 117.26(17) y
C13 C12 C17 121.14(17) y
C11 C12 C17 121.58(17) y
C14 C13 C12 121.03(18) y
C13 C14 C15 120.42(18) y
C14 C15 C16 120.85(18) y
C15 C16 C11 117.61(17) y
C15 C16 C18 120.91(17) y
C11 C16 C18 121.48(16) y
C22 C21 C26 119.83(17) y
C22 C21 N5 121.61(16) y
C26 C21 N5 118.56(16) y
C23 C22 C21 119.71(19) y
C24 C23 C22 120.3(2) y
C25 C24 C23 119.79(19) y
C24 C25 C26 120.67(19) y
C25 C26 C21 119.65(19) y
C32 C31 C36 118.47(17) y
C32 C31 C3 120.88(16) y
C36 C31 C3 120.63(16) y
C33 C32 C31 120.47(19) y
C34 C33 C32 120.61(19) y
C35 C34 C33 119.40(18) y
C34 C35 C36 120.38(19) y
C35 C36 C31 120.67(18) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 C1 1.878(2) y
Rh1 C2 1.8803(18) y
Rh1 N1 2.0116(14) y
Rh1 N5 2.0282(14) y
C1 O1 1.132(2) y
C2 O2 1.129(2) y
N1 N2 1.2901(19) y
N1 C11 1.447(2) y
N2 C3 1.351(2) y
C3 N4 1.334(2) y
C3 C31 1.479(2) y
N4 N5 1.3021(19) y
N5 C21 1.436(2) y
C11 C12 1.393(2) y
C11 C16 1.394(2) y
C12 C13 1.392(3) y
C12 C17 1.501(3) y
C13 C14 1.376(3) y
C14 C15 1.378(3) y
C15 C16 1.387(3) y
C16 C18 1.503(3) y
C21 C22 1.387(3) y
C21 C26 1.388(2) y
C22 C23 1.385(3) y
C23 C24 1.381(3) y
C24 C25 1.373(3) y
C25 C26 1.383(3) y
C31 C32 1.386(2) y
C31 C36 1.390(3) y
C32 C33 1.385(3) y
C33 C34 1.376(3) y
C34 C35 1.375(3) y
C35 C36 1.384(3) y
