#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/31/4503111.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_4503111
loop_
_publ_author_name
'Janjic, Nikolina'
'Peli, Giulia'
'Garlaschelli, Luigi'
'Sironi, Angelo'
'Macchi, Piero'
_publ_section_title
;
 Synthesis and Solid-State Behavior of Host--Guest Carbonyl Rh(I) Polymers
 Assembled through Bidentate Phosphine Ligands
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              854
_journal_paper_doi               10.1021/cg070426q
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C32 H34 Cl3 O P2 Rh'
_chemical_formula_weight         705.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-04-12T10:14:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.942(5)
_cell_angle_beta                 92.910(5)
_cell_angle_gamma                113.401(5)
_cell_formula_units_Z            2
_cell_length_a                   9.684(5)
_cell_length_b                   10.637(5)
_cell_length_c                   17.549(5)
_cell_measurement_temperature    240(2)
_cell_volume                     1645.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1607
_diffrn_reflns_av_unetI/netI     0.2906
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15454
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
        Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
        for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
        p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
        A31,146-148) is used with some modification.
;
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_refine_diff_density_max         2.124
_refine_diff_density_min         -2.626
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6483
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.2484
_refine_ls_R_factor_gt           0.108
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1801P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.263
_refine_ls_wR_factor_ref         0.3459
_reflns_number_gt                2652
_reflns_number_total             6483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070426q-file003.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4503111
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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1S C 0.2428(19) 0.8207(16) 0.5169(10) 0.107(7) Uani 1 1 d .
H1S1 H 0.1888 0.8541 0.5529 0.129 Uiso 1 1 calc R
H1S2 H 0.3251 0.811 0.5461 0.129 Uiso 1 1 calc R
C11 C 0.7723(10) 0.6039(9) 0.1883(6) 0.029(2) Uiso 1 1 d .
H11A H 0.7749 0.5804 0.1339 0.035 Uiso 1 1 calc R
H11B H 0.7572 0.6889 0.1945 0.035 Uiso 1 1 calc R
C12 C 0.9256(10) 0.6278(9) 0.2310(6) 0.035(3) Uani 1 1 d .
H12A H 0.9271 0.6592 0.2847 0.042 Uiso 1 1 calc R
H12B H 0.9381 0.5415 0.2282 0.042 Uiso 1 1 calc R
C13 C 1.0549(10) 0.7338(10) 0.1960(7) 0.040(3) Uani 1 1 d .
H13A H 1.0429 0.8203 0.1997 0.048 Uiso 1 1 calc R
H13B H 1.0512 0.7031 0.142 0.048 Uiso 1 1 calc R
C21 C 0.4913(9) -0.1035(9) 0.2463(6) 0.033(3) Uani 1 1 d .
H21A H 0.5107 -0.186 0.2376 0.039 Uiso 1 1 calc R
H21B H 0.4841 -0.0873 0.3009 0.039 Uiso 1 1 calc R
C22 C 0.3389(10) -0.1309(10) 0.2038(6) 0.034(3) Uiso 1 1 d .
H22A H 0.3224 -0.0465 0.2078 0.041 Uiso 1 1 calc R
H22B H 0.3402 -0.1587 0.1498 0.041 Uiso 1 1 calc R
C23 C 0.2103(10) -0.2423(10) 0.2362(7) 0.039(3) Uani 1 1 d .
H23A H 0.2121 -0.2164 0.2907 0.046 Uiso 1 1 calc R
H23B H 0.2246 -0.3278 0.2301 0.046 Uiso 1 1 calc R
C101 C 0.44593(12) 0.46262(12) 0.16888(9) 0.033(3) Uani 1 1 d D
C102 C 0.30246(9) 0.36962(19) 0.18332(15) 0.043(3) Uani 1 1 d D
H102 H 0.2925 0.3059 0.218 0.051 Uiso 1 1 calc R
C103 C 0.17419(17) 0.37365(15) 0.14497(9) 0.053(4) Uani 1 1 d D
H103 H 0.0798 0.322 0.1606 0.064 Uiso 1 1 calc R
C104 C 0.18237(12) 0.4523(2) 0.08401(12) 0.057(4) Uani 1 1 d D
H104 H 0.0955 0.4449 0.0553 0.068 Uiso 1 1 calc R
C105 C 0.32591(9) 0.5424(2) 0.06781(14) 0.045(3) Uani 1 1 d D
H105 H 0.336 0.5993 0.0292 0.055 Uiso 1 1 calc R
C106 C 0.45406(19) 0.5459(2) 0.11023(13) 0.035(3) Uani 1 1 d D
H106 H 0.5488 0.6062 0.099 0.042 Uiso 1 1 calc R
C111 C 0.60102(9) 0.53945(15) 0.32079(8) 0.027(3) Uani 1 1 d D
C112 C 0.49666(15) 0.59779(17) 0.33432(7) 0.031(3) Uani 1 1 d D
H112 H 0.4282 0.5955 0.2945 0.037 Uiso 1 1 calc R
C113 C 0.49551(14) 0.6596(2) 0.40789(6) 0.048(3) Uani 1 1 d D
H113 H 0.4275 0.6996 0.4175 0.058 Uiso 1 1 calc R
C114 C 0.59899(10) 0.65979(16) 0.46663(11) 0.058(4) Uani 1 1 d D
H114 H 0.5985 0.7011 0.5155 0.069 Uiso 1 1 calc R
C115 C 0.70317(17) 0.60056(19) 0.45502(7) 0.046(3) Uani 1 1 d D
H115 H 0.7704 0.6014 0.495 0.055 Uiso 1 1 calc R
C116 C 0.7022(2) 0.5400(3) 0.38083(6) 0.041(3) Uani 1 1 d D
H116 H 0.7698 0.4995 0.3713 0.049 Uiso 1 1 calc R
C201 C 0.81345(17) 0.06388(8) 0.28868(14) 0.024(3) Uani 1 1 d D
C202 C 0.93133(11) 0.19537(13) 0.29764(13) 0.049(4) Uani 1 1 d D
H202 H 0.9252 0.2689 0.2747 0.059 Uiso 1 1 calc R
C203 C 1.05911(17) 0.20739(12) 0.34380(13) 0.034(3) Uiso 1 1 d D
H203 H 1.1429 0.291 0.3481 0.04 Uiso 1 1 calc R
C204 C 1.07069(19) 0.10339(11) 0.38402(17) 0.063(4) Uiso 1 1 d D
H204 H 1.1569 0.1202 0.4163 0.076 Uiso 1 1 calc R
C205 C 0.95000(11) -0.02645(15) 0.37477(13) 0.049(4) Uani 1 1 d D
H205 H 0.9536 -0.0983 0.4003 0.059 Uiso 1 1 calc R
C206 C 0.8236(2) -0.04409(18) 0.32561(17) 0.041(3) Uani 1 1 d D
H206 H 0.7437 -0.1305 0.3172 0.05 Uiso 1 1 calc R
C211 C 0.70386(9) -0.02488(19) 0.13105(7) 0.032(3) Uani 1 1 d D
C212 C 0.83525(13) -0.0494(2) 0.12755(9) 0.045(3) Uani 1 1 d D
H212 H 0.9024 -0.0278 0.1713 0.054 Uiso 1 1 calc R
C213 C 0.86692(16) -0.1060(3) 0.05908(7) 0.072(4) Uani 1 1 d D
H213 H 0.9566 -0.1182 0.0568 0.087 Uiso 1 1 calc R
C214 C 0.76277(9) -0.1441(2) -0.00587(10) 0.086(5) Uani 1 1 d D
H214 H 0.7812 -0.1853 -0.0509 0.103 Uiso 1 1 calc R
C215 C 0.63091(13) -0.1202(2) -0.00301(9) 0.064(4) Uani 1 1 d D
H215 H 0.5636 -0.1421 -0.0467 0.077 Uiso 1 1 calc R
C216 C 0.60048(19) -0.0635(3) 0.06576(7) 0.043(3) Uani 1 1 d D
H216 H 0.5108 -0.0513 0.0681 0.051 Uiso 1 1 calc R
P1 P 0.6105(2) 0.4649(2) 0.22347(15) 0.0211(7) Uani 1 1 d .
P2 P 0.6558(2) 0.0441(2) 0.21901(15) 0.0218(7) Uani 1 1 d .
Cl1A Cl 0.4851(6) 0.1955(5) 0.3273(4) 0.0402(10) Uani 0.5 1 d P
Cl1B Cl 0.7734(6) 0.3077(5) 0.1089(4) 0.0402(10) Uani 0.5 1 d P
Cl1S Cl 0.1204(5) 0.6593(5) 0.4714(4) 0.136(2) Uani 1 1 d .
Cl2S Cl 0.3155(5) 0.9388(5) 0.4548(3) 0.1121(18) Uani 1 1 d .
Rh1 Rh 0.62661(6) 0.25134(7) 0.21814(3) 0.0264(2) Uani 1 1 d D
C1A C 0.71645(15) 0.2800(14) 0.13015(6) 0.043(5) Uiso 0.5 1 d PD
O1A O 0.78055(17) 0.2998(15) 0.07598(7) 0.074(5) Uiso 0.5 1 d PD
C1B C 0.51132(14) 0.2094(11) 0.29731(7) 0.043(5) Uiso 0.5 1 d PD
O1B O 0.44849(17) 0.1871(12) 0.35180(8) 0.074(5) Uiso 0.5 1 d PD
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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_site_symmetry_3
Cl2S C1S Cl1S 113.1(10) .
C12 C11 P1 112.9(7) .
C13 C12 C11 110.9(9) .
C12 C13 C23 112.3(9) 1_665
C22 C21 P2 115.8(7) .
C23 C22 C21 111.7(9) .
C22 C23 C13 112.1(9) 1_445
C102 C101 C106 117.58(15) .
C102 C101 P1 119.00(13) .
C106 C101 P1 123.37(12) .
C101 C102 C103 119.28(17) .
C102 C103 C104 122.61(16) .
C105 C104 C103 117.64(15) .
C106 C105 C104 119.36(18) .
C105 C106 C101 122.90(17) .
C112 C111 C116 120.34(14) .
C112 C111 P1 120.58(12) .
C116 C111 P1 119.06(13) .
C113 C112 C111 119.87(14) .
C112 C113 C114 118.53(18) .
C113 C114 C115 122.84(18) .
C114 C115 C116 117.42(16) .
C115 C116 C111 120.99(17) .
C202 C201 C206 121.60(16) .
C202 C201 P2 114.13(14) .
C206 C201 P2 124.07(11) .
C203 C202 C201 114.65(14) .
C202 C203 C204 125.14(13) .
C203 C204 C205 118.71(16) .
C204 C205 C206 117.49(17) .
C201 C206 C205 122.23(16) .
C216 C211 C212 118.99(15) .
C216 C211 P2 118.46(13) .
C212 C211 P2 122.41(12) .
C211 C212 C213 120.87(15) .
C214 C213 C212 119.58(17) .
C215 C214 C213 119.98(17) .
C214 C215 C216 119.88(16) .
C211 C216 C215 120.57(17) .
C101 P1 C111 104.00(13) .
C101 P1 C11 104.6(3) .
C111 P1 C11 103.2(3) .
C101 P1 Rh1 114.21(11) .
C111 P1 Rh1 114.49(13) .
C11 P1 Rh1 115.0(3) .
C211 P2 C201 102.62(14) .
C211 P2 C21 104.0(3) .
C201 P2 C21 104.8(4) .
C211 P2 Rh1 117.39(14) .
C201 P2 Rh1 110.66(10) .
C21 P2 Rh1 115.8(3) .
O1B Cl1A C1B 164.0(17) .
O1B Cl1A Rh1 172.5(15) .
C1B Cl1A Rh1 9.4(6) .
O1A Cl1B C1A 133.4(10) .
O1A Cl1B Rh1 151.5(8) .
C1A Cl1B Rh1 18.1(5) .
C1A Rh1 C1B 171.61(10) .
C1A Rh1 P1 91.0(5) .
C1B Rh1 P1 89.7(4) .
C1A Rh1 P2 89.9(5) .
C1B Rh1 P2 89.9(4) .
P1 Rh1 P2 176.29(9) .
C1A Rh1 Cl1A 174.1(2) .
C1B Rh1 Cl1A 3.1(2) .
P1 Rh1 Cl1A 91.08(14) .
P2 Rh1 Cl1A 88.39(14) .
C1A Rh1 Cl1B 6.60(18) .
C1B Rh1 Cl1B 177.8(2) .
P1 Rh1 Cl1B 89.37(14) .
P2 Rh1 Cl1B 91.11(14) .
Cl1A Rh1 Cl1B 179.0(2) .
Cl1B C1A O1A 21.8(6) .
Cl1B C1A Rh1 155.3(7) .
O1A C1A Rh1 176.6(4) .
Cl1B O1A C1A 24.8(6) .
Cl1A C1B O1B 7.7(8) .
Cl1A C1B Rh1 167.5(9) .
O1B C1B Rh1 174.38(14) .
Cl1A O1B C1B 8.3(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1S Cl2S 1.695(18) .
C1S Cl1S 1.744(15) .
C11 C12 1.544(13) .
C11 P1 1.854(9) .
C12 C13 1.513(13) .
C13 C23 1.544(14) 1_665
C21 C22 1.525(13) .
C21 P2 1.858(8) .
C22 C23 1.515(13) .
C23 C13 1.544(14) 1_445
C101 C102 1.4001(10) .
C101 C106 1.4001(10) .
C101 P1 1.808(3) .
C102 C103 1.4001(11) .
C103 C104 1.4001(10) .
C104 C105 1.4001(11) .
C105 C106 1.4000(11) .
C111 C112 1.4000(11) .
C111 C116 1.4000(10) .
C111 P1 1.842(3) .
C112 C113 1.3999(10) .
C113 C114 1.3999(10) .
C114 C115 1.3999(11) .
C115 C116 1.4000(10) .
C201 C202 1.3999(10) .
C201 C206 1.4000(11) .
C201 P2 1.839(3) .
C202 C203 1.3994(11) .
C203 C204 1.3999(11) .
C204 C205 1.3999(10) .
C205 C206 1.4000(11) .
C211 C216 1.3999(10) .
C211 C212 1.3999(11) .
C211 P2 1.813(3) .
C212 C213 1.3999(10) .
C213 C214 1.3999(10) .
C214 C215 1.3999(12) .
C215 C216 1.4000(10) .
P1 Rh1 2.332(3) .
P2 Rh1 2.332(3) .
Cl1A O1B 0.561(6) .
Cl1A C1B 0.601(6) .
Cl1A Rh1 2.391(6) .
Cl1B O1A 0.588(7) .
Cl1B C1A 0.664(6) .
Cl1B Rh1 2.420(6) .
Rh1 C1A 1.8004(9) .
Rh1 C1B 1.8012(9) .
C1A O1A 1.1506(8) .
C1B O1B 1.1509(9) .
