#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/69/2016903.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_2016903
loop_
_publ_author_name
'Blake, A. J.'
'Ebsworth, E. A. V.'
'Watson, P. G.'
_publ_section_title
;
 Structure of
 trans-carbonyl(thiocyanato-N)bis(triethylphosphine)rhodium(I)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1773
_journal_page_last               1775
_journal_paper_doi               10.1107/S0108270193002926
_journal_volume                  49
_journal_year                    1993
_chemical_compound_source
;
metathesis of [RhCl(PEt₃)₂(CO)] with KNCS in acetone;
 crystals from hot petroleum ether
;
_chemical_formula_sum            'C14 H30 N O P2 Rh S'
_chemical_formula_weight         425.3
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
; 
Cromer & Mann (1968) for Rh, others inlaid in SHELX76
;
_cell_angle_alpha                90.
_cell_angle_beta                 117.899(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.402(2)
_cell_length_b                   12.0313(17)
_cell_length_c                   13.983(2)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      17.5
_cell_volume                     1992.6(5)
_diffrn_measurement_device       'Stoe STADI-4 four-circle'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1725
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        'no significant variation'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.576
_exptl_absorpt_correction_T_max  0.2938
_exptl_absorpt_correction_T_min  0.1708
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       Column
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.90
_refine_ls_extinction_coef       0.00000017(5)
_refine_ls_extinction_method     'secondary, isotropic'
_refine_ls_goodness_of_fit_obs   1.247
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1149
_refine_ls_R_factor_obs          0.0527
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F) + 0.000315F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0750
_reflns_number_observed          1149
_reflns_number_total             1297
_reflns_observed_criterion       F>=6\s(F)
_cod_data_source_file            ha1042.cif
_cod_data_source_block           ha1042_structure_1_of_1
_cod_original_cell_volume        1992.7
_cod_original_formula_sum        'C14 H30 N1 O1 P2 Rh1 S1'
_cod_database_code               2016903
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Rh Rh 0.0 0.23973(6) 0.25 0.0392(7)
N N 0.0 0.4049(8) 0.25 0.077(9)
S S 0.0 0.6407(3) 0.25 0.101(4)
O(1) O 0.0 -0.0040(7) 0.25 0.085(8)
P(1) P 0.04110(17) 0.23826(16) 0.10559(17) 0.0489(14)
C C 0.0 0.5032(12) 0.25 0.063(3)
C(1) C 0.0 0.0922(9) 0.25 0.043(3)
C(11) C -0.0846(8) 0.2272(7) -0.0243(7) 0.068(3)
C(12) C -0.1642(9) 0.3271(8) -0.0455(8) 0.082(3)
C(21) C 0.1267(8) 0.1173(7) 0.1064(7) 0.063(3)
C(22) C 0.1571(9) 0.1139(8) 0.0144(8) 0.080(3)
C(31) C 0.1171(7) 0.3596(7) 0.0939(7) 0.055(2)
C(32) C 0.2344(7) 0.3764(8) 0.1916(7) 0.069(3)
H(11A) H -0.1291 0.1520 -0.0255 0.0800
H(11B) H -0.0597 0.2237 -0.0874 0.0800
H(12A) H -0.2378 0.3174 -0.1234 0.0800
H(12B) H -0.1207 0.4028 -0.0450 0.0800
H(12C) H -0.1900 0.3311 0.0169 0.0800
H(21A) H 0.0797 0.0428 0.1020 0.0800
H(21B) H 0.2042 0.1182 0.1818 0.0800
H(22A) H 0.2068 0.0405 0.0222 0.0800
H(22B) H 0.2053 0.1870 0.0177 0.0800
H(22C) H 0.0808 0.1116 -0.0620 0.0800
H(31A) H 0.0669 0.4327 0.0856 0.0800
H(31B) H 0.1276 0.3498 0.0224 0.0800
H(32A) H 0.2736 0.4492 0.1787 0.0800
H(32B) H 0.2862 0.3044 0.2008 0.0800
H(32C) H 0.2255 0.3873 0.2639 0.0800
