#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:52:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178795 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/49/4104941.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_4104941
loop_
_publ_author_name
'Kwonho Jang'
'Il Gu Jung'
'Hye Jin Nam'
'Duk-Young Jung'
'Seung Uk Son'
_publ_section_title
;
 One-Dimensional Organometallic Molecular Wires via Assembly of
 Rh(CO)2Cl(amine): Chemical Control of Interchain Distances and Optical
 Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12046
_journal_page_last               12047
_journal_paper_doi               10.1021/ja904247e
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C3 H5 Cl N O2 Rh'
_chemical_formula_weight         225.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.837(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.7979(5)
_cell_length_b                   8.0996(7)
_cell_length_c                   26.069(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1425.2(2)
_computing_cell_refinement       SUPERGUI
_computing_data_collection       SUPERGUI
_computing_data_reduction        DENZO-SCALEPACK
_computing_molecular_graphics    ViewerLite
_computing_publication_material  ViewerLite
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4777
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_description       rod
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+16.7899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                1927
_reflns_number_total             3059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904247e_si_002.cif
_cod_data_source_block           sqrh
_cod_database_code               4104941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.217(2) -0.2097(18) 0.1621(6) 0.097(5) Uani 1 1 d .
H1A H 0.0913 -0.2314 0.1421 0.145 Uiso 1 1 calc R
H1B H 0.2323 -0.2807 0.1918 0.145 Uiso 1 1 calc R
H1C H 0.3215 -0.2301 0.1413 0.145 Uiso 1 1 calc R
C2 C 0.182(2) 0.018(2) 0.0682(6) 0.088(5) Uani 1 1 d .
C3 C 0.166(2) 0.336(2) 0.0811(7) 0.091(5) Uani 1 1 d .
C4 C 0.702(3) 0.5184(16) 0.1556(7) 0.105(6) Uani 1 1 d .
H4A H 0.8057 0.5394 0.1346 0.157 Uiso 1 1 calc R
H4B H 0.7179 0.5891 0.1853 0.157 Uiso 1 1 calc R
H4C H 0.5758 0.5397 0.1359 0.157 Uiso 1 1 calc R
C5 C 0.6603(19) 0.2702(17) 0.0638(6) 0.070(3) Uani 1 1 d .
C6 C 0.685(2) -0.052(2) 0.0831(5) 0.074(4) Uani 1 1 d .
Cl1 Cl 0.2185(4) 0.3349(3) 0.19580(13) 0.0588(8) Uani 1 1 d .
Cl2 Cl 0.7335(4) -0.0228(4) 0.19974(12) 0.0607(8) Uani 1 1 d .
N1 N 0.2239(13) -0.0385(10) 0.1788(4) 0.057(2) Uani 1 1 d .
H1D H 0.3405 -0.0234 0.1985 0.069 Uiso 1 1 calc R
H1E H 0.1284 -0.0248 0.1996 0.069 Uiso 1 1 calc R
N2 N 0.7107(15) 0.3408(12) 0.1728(4) 0.064(3) Uani 1 1 d .
H2A H 0.6127 0.3278 0.1928 0.077 Uiso 1 1 calc R
H2B H 0.8250 0.3297 0.1937 0.077 Uiso 1 1 calc R
O1 O 0.174(2) -0.070(2) 0.0329(5) 0.139(5) Uani 1 1 d .
O2 O 0.150(2) 0.454(2) 0.0550(6) 0.162(7) Uani 1 1 d .
O3 O 0.6357(19) 0.3529(16) 0.0292(5) 0.119(5) Uani 1 1 d .
O4 O 0.676(2) -0.1632(13) 0.0592(5) 0.114(4) Uani 1 1 d .
Rh1 Rh 0.19255(13) 0.15572(12) 0.12325(4) 0.0548(3) Uani 1 1 d .
Rh2 Rh 0.69393(12) 0.14030(11) 0.12354(4) 0.0506(3) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.108(12) 0.073(10) 0.108(13) -0.019(9) 0.008(10) 0.019(9)
C2 0.059(8) 0.148(16) 0.056(8) -0.009(9) 0.005(6) 0.005(9)
C3 0.085(10) 0.096(12) 0.095(12) 0.041(10) 0.024(9) 0.013(9)
C4 0.133(14) 0.041(8) 0.143(16) -0.034(9) 0.029(12) 0.004(8)
C5 0.065(8) 0.062(8) 0.086(10) 0.004(8) 0.018(7) 0.002(7)
C6 0.073(9) 0.080(10) 0.069(9) -0.008(8) 0.008(7) -0.005(8)
Cl1 0.0616(17) 0.0413(15) 0.074(2) -0.0134(13) 0.0083(14) 0.0000(12)
Cl2 0.0560(16) 0.0604(18) 0.0656(18) 0.0168(14) 0.0071(13) 0.0036(14)
N1 0.055(5) 0.031(5) 0.085(7) 0.003(5) 0.004(5) 0.004(4)
N2 0.065(6) 0.074(7) 0.053(6) -0.019(5) 0.007(5) -0.001(5)
O1 0.148(12) 0.184(15) 0.083(9) -0.030(10) 0.000(8) 0.034(11)
O2 0.130(11) 0.187(16) 0.170(14) 0.084(13) 0.027(10) 0.022(11)
O3 0.133(10) 0.134(11) 0.089(8) 0.064(8) 0.012(7) 0.018(8)
O4 0.152(11) 0.070(7) 0.121(10) -0.045(7) 0.025(8) -0.016(7)
Rh1 0.0459(5) 0.0623(6) 0.0568(6) 0.0047(5) 0.0079(4) 0.0016(4)
Rh2 0.0453(5) 0.0507(5) 0.0562(6) 0.0018(4) 0.0079(4) -0.0001(4)
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'
Cl Cl 0.1484 0.1585 '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
O1 C2 Rh1 179.8(17)
O2 C3 Rh1 178.5(19)
O3 C5 Rh2 176.9(14)
O4 C6 Rh2 178.5(14)
C1 N1 Rh1 120.2(9)
C4 N2 Rh2 124.7(9)
C2 Rh1 C3 91.4(8)
C2 Rh1 N1 94.3(6)
C3 Rh1 N1 174.3(6)
C2 Rh1 Cl1 178.1(4)
C3 Rh1 Cl1 89.0(6)
N1 Rh1 Cl1 85.3(3)
C5 Rh2 C6 90.3(6)
C5 Rh2 N2 93.9(5)
C6 Rh2 N2 175.7(5)
C5 Rh2 Cl2 179.3(4)
C6 Rh2 Cl2 90.1(4)
N2 Rh2 Cl2 85.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.452(16)
C2 O1 1.158(18)
C2 Rh1 1.814(17)
C3 O2 1.173(18)
C3 Rh1 1.823(16)
C4 N2 1.505(17)
C5 O3 1.119(15)
C5 Rh2 1.871(15)
C6 O4 1.094(16)
C6 Rh2 1.876(15)
Cl1 Rh1 2.374(3)
Cl2 Rh2 2.374(3)
N1 Rh1 2.132(9)
N2 Rh2 2.065(9)
