#------------------------------------------------------------------------------
#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/99/2009969.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009969
loop_
_publ_author_name
'Kettmann, V.'
'Dunaj-Jurυ co, M.'
'Steinborn, D.'
'Ludwig, M.'
_publ_section_title
Bis(dimethylglyoximato-N,N')(ethyl)(triphenylphosphine)rhodium(III)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1239
_journal_page_last               1241
_journal_paper_doi               10.1107/S0108270194000107
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C28 H34 N4 O4 P Rh'
_chemical_formula_weight         624.5
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 105.74(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.707(4)
_cell_length_b                   15.490(10)
_cell_length_c                   10.476(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     1359.9(13)
_diffrn_measurement_device       'Syntex P21'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3442
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.71
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   'empirical \y scan'
_exptl_crystal_colour            'Brownish yellow'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      1.53
_exptl_crystal_density_method    ' flotation in CHBr3/cyclohexane'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.85
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         1841
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0009(Fₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1841
_reflns_number_total             3256
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            ka1050.cif
_cod_data_source_block           ka1050_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0009(F~o~)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.0009(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1360(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C28 H34 N4 O4 P1 Rh1'
_cod_database_code               2009969
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rh(1) Rh .17530(10) .24860(10) .30800(10)
P(1) P .0265(3) .29260(10) .0826(2)
O(1) O .3388(7) .4107(4) .3399(6)
O(2) O -.1152(6) .2110(4) .3836(6)
O(3) O .0384(6) .0819(6) .3020(6)
O(4) O .4802(7) .2845(3) .2617(6)
N(1) N .2161(8) .3722(4) .3591(5)
N(2) N -.0068(7) .2741(5) .3797(6)
N(3) N .1594(7) .1238(4) .2808(5)
N(4) N .3677(6) .2235(3) .2624(6)
C(1) C .1151(11) .4062(5) .4090(8)
C(2) C -.0168(14) .3526(6) .4202(8)
C(3) C .1267(12) .4932(6) .4573(10)
C(4) C -.1449(14) .3816(8) .4768(11)
C(5) C .2773(10) .0868(5) .2545(8)
C(6) C .4007(9) .1462(6) .2411(8)
C(7) C .2952(12) -.0085(7) .2482(10)
C(8) C .5519(10) .1157(6) .2131(10)
C(9) C .1433(9) .3261(6) -.0278(8)
C(10) C .2621(9) .2712(4) -.0368(8)
C(11) C .3482(10) .2859(5) -.1256(9)
C(12) C .3315(11) .3624(7) -.1878(9)
C(13) C .2160(10) .4195(7) -.1824(9)
C(14) C .1247(11) .4018(6) -.0946(8)
C(15) C -.0968(10) .3852(5) .0941(7)
C(16) C -.0344(9) .4649(5) .1239(7)
C(17) C -.1395(12) .5314(6) .1359(9)
C(18) C -.2990(10) .5120(5) .1228(9)
C(19) C -.3557(9) .4339(5) .0953(8)
C(20) C -.2649(10) .3694(5) .0770(9)
C(21) C -.1130(8) .2210(4) -.0287(8)
C(22) C -.1607(9) .2352(6) -.1638(7)
C(23) C -.2610(11) .1883(7) -.2514(9)
C(24) C -.3208(11) .1183(5) -.2102(8)
C(25) C -.2701(11) .0963(6) -.0749(10)
C(26) C -.1622(10) .1472(5) .0187(10)
C(27) C .3078(10) .2259(5) .5005(8)
C(28) C .2477(15) .1549(7) .5767(10)
H(O2) H -.0601 .1531 .3532
H(O4) H .4248 .3403 .2897
H1C3 H .2367 .5041 .5304
H2C3 H .1275 .5391 .3856
H3C3 H .0418 .5132 .5027
H1C4 H -.2623 .3732 .4060
H2C4 H -.1598 .3449 .5559
H3C4 H -.1414 .4428 .5014
H1C7 H .2880 -.0386 .3304
H2C7 H .2039 -.0328 .1699
H3C7 H .3989 -.0248 .2274
H1C8 H .5692 .1401 .1298
H2C8 H .6523 .1347 .2895
H3C8 H .5598 .0506 .2102
HC10 H .2859 .2101 .0204
HC11 H .4403 .2378 -.1401
HC12 H .4066 .3759 .2569
HC13 H .2005 .4823 -.2376
HC14 H .0299 .4457 -.0841
HC16 H .0908 .4764 .1387
HC17 H -.0935 .5982 .1581
HC18 H -.3758 .5649 .1355
HC19 H -.4851 .4234 .0887
HC20 H -.3142 .3035 .0488
HC22 H -.1034 .2908 -.2025
HC23 H -.2989 .2045 -.3064
HC24 H -.4076 .0804 -.2778
HC25 H -.3165 .0340 -.0470
HC26 H -.1277 .1309 .1192
H1C27 H .4280 .2047 .5057
H2C27 H .3128 .2830 .5633
H1C28 H .2401 .0942 .5215
H2C28 H .3216 .1482 .6772
H3C28 H .1232 .1732 .5799
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
N(1) Rh(1) N(2) 79.0(2) yes
N(3) Rh(1) N(4) 78.0(2) yes
P(1) Rh(1) N(1) 90.1(2) yes
P(1) Rh(1) N(2) 92.4(2) yes
P(1) Rh(1) N(3) 97.8(2) yes
P(1) Rh(1) N(4) 95.0(2) yes
P(1) Rh(1) C(27) 173.6(2) yes
Rh(1) C(27) C(28) 116.9(6) yes
Rh(1) P(1) C(9) 116.8(3) yes
Rh(1) P(1) C(15) 108.8(3) yes
Rh(1) P(1) C(21) 122.2(3) yes
C(9) P(1) C(15) 105.1(4) yes
C(9) P(1) C(21) 99.2(4) yes
C(15) P(1) C(21) 102.7(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh(1) P(1) 2.461(2) yes
Rh(1) C(27) 2.064(7) yes
Rh(1) N(1) 1.993(6) yes
Rh(1) N(2) 1.970(6) yes
Rh(1) N(3) 1.954(6) yes
Rh(1) N(4) 1.903(6) yes
P(1) C(9) 1.811(8) yes
P(1) C(15) 1.815(8) yes
P(1) C(21) 1.815(8) yes
N(1) O(1) 1.286(8) yes
N(2) O(2) 1.366(8) yes
N(3) O(3) 1.306(8) yes
N(4) O(4) 1.364(7) yes
N(1) C(1) 1.255(11) no
C(1) C(2) 1.448(14) no
C(1) C(3) 1.433(12) no
N(2) C(2) 1.299(11) no
C(2) C(4) 1.468(16) no
N(3) C(5) 1.270(10) no
C(5) C(6) 1.450(11) no
C(5) C(7) 1.486(13) no
N(4) C(6) 1.264(10) no
C(6) C(8) 1.500(12) no
C(27) C(28) 1.531(14) no
C(9) C(10) 1.362(11) no
C(10) C(11) 1.363(12) no
C(11) C(12) 1.342(12) no
C(12) C(13) 1.352(13) no
C(13) C(14) 1.396(13) no
C(14) C(9) 1.351(12) no
C(15) C(16) 1.351(10) no
C(16) C(17) 1.406(12) no
C(17) C(18) 1.391(13) no
C(18) C(19) 1.308(11) no
C(19) C(20) 1.321(11) no
C(20) C(15) 1.446(12) no
C(21) C(22) 1.380(10) no
C(22) C(23) 1.303(12) no
C(23) C(24) 1.325(13) no
C(24) C(25) 1.407(13) no
C(25) C(26) 1.402(13) no
C(26) C(21) 1.361(11) no
