#------------------------------------------------------------------------------
#$Date: 2017-01-17 16:22:02 +0200 (Tue, 17 Jan 2017) $
#$Revision: 190596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/49/2004999.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_2004999
loop_
_publ_author_name
'Kettmann, V.'
'Dunaj-Jurčo, M.'
'Steinborn, D.'
'Ludwig, M.'
_publ_section_title
tert-Butylbis(dimethylglyoximato-N,N')(triphenylphosphine-P)rhodium
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1399
_journal_page_last               1401
_journal_paper_doi               10.1107/S0108270195010912
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Rh (C4 H7 N2 O2)2 (C4 H9)(C18 H15 P1)]'
_chemical_formula_sum            'C30 H38 N4 O4 P Rh'
_chemical_formula_weight         652.54
_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_type_scat_source           IntTabIV
_cell_angle_alpha                76.63(5)
_cell_angle_beta                 87.31(6)
_cell_angle_gamma                72.23(5)
_cell_formula_units_Z            2
_cell_length_a                   8.696(3)
_cell_length_b                   10.421(4)
_cell_length_c                   17.113(8)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      6
_cell_volume                     1436.3(11)
_computing_cell_refinement       'Syntex P2₁ diffractometer software'
_computing_data_collection       'Syntex P2₁ diffractometer software'
_computing_data_reduction        'XP21 (Pavelčík, 1987)'
_computing_structure_refinement
'NRC Crystallographic Programs for the IBM360 System (1970)'
_computing_structure_solution
'NRC Crystallographic Programs for the IBM360 System (1970)'
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7094
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 98
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      1.500(10)
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5126
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0009F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          5126
_reflns_number_total             6659
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hr1052.cif
_cod_data_source_block           hr1052a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0009F^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) +
0.0009F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1436.3(8)
_cod_database_code               2004999
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_B_iso_or_equiv
Rh(1) Rh .14588(3) .08969(2) .229150(10) 2.720(10)
P(1) P .13492(9) .30437(7) .27280(4) 2.58(2)
O(1) O .4961(3) -.0029(2) .23740(10) 4.14(6)
O(2) O -.0455(3) .2690(2) .09260(10) 4.14(7)
O(3) O -0.2045(3) .1753(3) .22130(10) 4.42(8)
O(4) O .3394(3) -.0994(2) .36270(10) 3.91(6)
N(1) N .3619(3) .0753(2) .19080(10) 3.05(7)
N(2) N .1013(3) .2045(2) .11880(10) 3.16(7)
N(3) N -.0690(3) .0964(3) .26600(10) 3.16(8)
N(4) N .1937(3) -.0350(2) .33750(10) 3.36(8)
C(1) C .3773(4) .1381(3) .1173(2) 3.43(8)
C(2) C .2262(4) .2109(3) .0753(2) 3.64(9)
C(3) C .5352(5) .1323(4) .0814(2) 5.12(13)
C(4) C .2096(5) .2833(4) -.0104(2) 4.89(13)
C(5) C -.0830(4) .0227(4) .3360(2) 3.87(10)
C(6) C .0669(4) -.0550(3) .3774(2) 3.74(9)
C(7) C -0.2424(5) .0133(5) .3690(3) 5.81(15)
C(8) C .0848(6) -0.1556(4) .4545(2) 5.39(13)
C(9) C .2422(4) .4020(3) .2020(2) 3.03(8)
C(10) C .3999(4) .3918(3) .2194(2) 3.51(9)
C(11) C .4866(4) .4561(4) .1639(2) 4.01(9)
C(12) C .4197(5) .5315(3) .0911(2) 4.10(10)
C(13) C .2647(5) .5411(3) .0725(2) 4.18(10)
C(14) C .1771(4) .4738(3) .1267(2) 3.40(9)
C(15) C -.0664(4) .4203(3) .2798(2) 3.24(8)
C(16) C -0.1667(4) .3702(4) .3334(2) 3.99(10)
C(17) C -0.3154(5) .4535(5) .3484(2) 5.12(14)
C(18) C -0.3617(4) .5904(5) .3077(2) 5.62(14)
C(19) C -0.2679(5) .6409(4) .2559(3) 5.19(12)
C(20) C -0.1148(5) .5590(3) .2406(2) 4.33(10)
C(21) C .2218(4) .2996(3) .3686(2) 3.02(8)
C(22) C .3406(4) .1870(3) .4057(2) 3.17(8)
C(23) C .4148(4) .1894(3) .4741(2) 3.66(10)
C(24) C .3698(5) .3046(4) .5051(2) 4.57(11)
C(25) C .2472(6) .4147(5) .4693(3) 6.84(17)
C(26) C .1717(6) .4137(4) .4009(2) 5.83(14)
C(27) C .1447(4) -.0875(3) .1786(2) 3.85(10)
C(28) C .2846(7) -0.1228(5) .1238(3) 7.2(2)
C(29) C -.0071(6) -.0545(5) .1336(3) 6.59(17)
C(30) C .1631(5) -0.2171(4) .2447(3) 5.18(13)
HO1 H .4337 -0.0456 .2855 4.5
HO3 H -0.1476 .2057 .1845 4.8
H31 H .6025 .1732 .1117 5.4
H32 H .6059 .0321 .0828 5.4
H33 H .5256 .1855 .0231 5.4
H41 H .1509 .2409 -0.0426 5.1
H42 H .1525 .3847 -0.0178 5.1
H43 H .3241 .2726 -0.0352 5.1
H71 H -0.3156 .1108 .3754 6.3
H72 H -0.3042 -0.0194 .3337 6.3
H73 H -0.2295 -0.0495 .4253 6.3
H81 H .1579 -0.2521 .4499 5.7
H82 H .1381 -0.1281 .4983 5.7
H83 H -0.0231 -0.1659 .4755 5.7
H10 H .4486 .3531 .2701 4.0
H11 H .5984 .4374 .1765 4.3
H12 H .4930 .5647 .0494 4.5
H13 H .2087 .6022 .0149 4.5
H14 H .0562 .4757 .1170 3.8
H16 H -0.1204 .2770 .3590 4.4
H17 H -0.4010 .4392 .3821 5.4
H18 H -0.4771 .6273 .3253 5.2
H19 H -0.3053 .7256 .2336 5.3
H20 H -0.0391 .5840 .2033 4.6
H22 H .3667 .1000 .3816 3.5
H23 H .5022 .1131 .5000 4.0
H24 H .4340 .3077 .5573 5.1
H25 H .2090 .4856 .4978 6.3
H26 H .0940 .5040 .3706 5.6
H128 H .2988 -0.2028 .1001 6.9
H228 H .2372 -0.0383 .0711 6.9
H328 H .4013 -0.1455 .1576 6.9
H129 H -0.0902 -0.0744 .1815 6.6
H229 H -0.0038 -0.1208 .1115 6.6
H329 H -0.0562 .0519 .0972 6.6
H130 H .2740 -0.2490 .2753 5.8
H230 H .1952 -0.2951 .2161 5.8
H330 H .0662 -0.1944 .2810 5.8
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) 78.40(10) yes
N(3) Rh(1) N(4) 78.80(10) yes
P(1) Rh(1) N(1) 90.20(10) yes
P(1) Rh(1) N(2) 87.30(10) yes
P(1) Rh(1) N(3) 92.40(10) yes
P(1) Rh(1) N(4) 95.80(10) yes
N(1) Rh(1) C(27) 90.00(10) yes
N(2) Rh(1) C(27) 87.10(10) yes
N(3) Rh(1) C(27) 87.40(10) yes
N(4) Rh(1) C(27) 89.90(10) yes
P(1) Rh(1) C(27) 174.20(10) yes
Rh(1) P(1) C(9) 109.10(10) yes
Rh(1) P(1) C(15) 115.40(10) yes
Rh(1) P(1) C(21) 122.20(10) yes
C(9) P(1) C(15) 106.90(10) yes
C(9) P(1) C(21) 102.00(10) yes
C(15) P(1) C(21) 99.70(10) 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) 2.4920(10) yes
Rh(1) C(27) 2.216(3) yes
Rh(1) N(1) 1.934(3) yes
Rh(1) N(2) 1.973(2) yes
Rh(1) N(3) 1.930(3) yes
Rh(1) N(4) 1.982(2) yes
P(1) C(9) 1.810(3) yes
P(1) C(15) 1.815(3) yes
P(1) C(21) 1.822(3) yes
N(1) O(1) 1.367(3) yes
N(2) O(2) 1.293(4) yes
N(3) O(3) 1.361(3) yes
N(4) O(4) 1.281(4) yes
N(1) C(1) 1.298(4) no
C(1) C(2) 1.430(5) no
C(1) C(3) 1.468(6) no
N(2) C(2) 1.297(4) no
C(2) C(4) 1.478(4) no
N(3) C(5) 1.288(4) no
C(5) C(6) 1.426(5) no
C(5) C(7) 1.495(6) no
N(4) C(6) 1.315(5) no
C(6) C(8) 1.465(5) no
C(27) C(28) 1.509(7) no
C(27) C(29) 1.467(7) no
C(27) C(30) 1.518(5) no
C(9) C(10) 1.385(5) no
C(10) C(11) 1.366(5) no
C(11) C(12) 1.358(5) no
C(12) C(13) 1.368(6) no
C(13) C(14) 1.375(5) no
C(14) C(9) 1.380(4) no
C(15) C(16) 1.362(5) no
C(16) C(17) 1.371(6) no
C(17) C(18) 1.378(7) no
C(18) C(19) 1.306(6) no
C(19) C(20) 1.396(6) no
C(20) C(15) 1.386(5) no
C(21) C(22) 1.350(4) no
C(22) C(23) 1.372(4) no
C(23) C(24) 1.365(5) no
C(24) C(25) 1.348(6) no
C(25) C(26) 1.372(7) no
C(26) C(21) 1.369(5) no
