#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/31/4503110.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_4503110
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            'C33 H36 Cl5 O P2 Rh'
_chemical_formula_weight         790.72
_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             2007-04-12T09:13:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.241(3)
_cell_angle_beta                 112.615(3)
_cell_angle_gamma                113.644(3)
_cell_formula_units_Z            1
_cell_length_a                   9.715(3)
_cell_length_b                   10.638(3)
_cell_length_c                   10.931(3)
_cell_measurement_temperature    230(2)
_cell_volume                     894.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10846
_diffrn_reflns_theta_full        29.32
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.966
_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    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             402
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4539
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1022P)²+0.8488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                3587
_reflns_number_total             4539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070426q-file003.cif
_cod_data_source_block           2a
_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_original_cell_volume        894.2(5)
_cod_database_code               4503110
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
Rh1 Rh 0.5 0 0.5 0.02899(17) Uani 1 2 d SD
P1 P 0.52308(13) -0.20765(11) 0.50582(11) 0.0281(2) Uani 1 1 d .
Cl1 Cl 0.2135(4) -0.1509(3) 0.3018(4) 0.0368(7) Uani 0.5 1 d P
C1A C 0.2881(8) -0.1126(10) 0.3517(9) 0.029(2) Uani 0.5 1 d PD
O1A O 0.1518(9) -0.1825(13) 0.2643(13) 0.044(3) Uani 0.5 1 d PD
C102 C 0.5480(7) -0.3934(5) 0.3121(5) 0.0468(11) Uani 1 1 d D
H102 H 0.4582 -0.4717 0.3114 0.056 Uiso 1 1 calc R
C106 C 0.7378(7) -0.1344(5) 0.3895(6) 0.0583(15) Uani 1 1 d D
H106 H 0.7798 -0.0392 0.4454 0.07 Uiso 1 1 calc R
C101 C 0.6068(5) -0.2513(4) 0.3927(5) 0.0356(9) Uani 1 1 d D
C104 C 0.7551(8) -0.3024(5) 0.2321(7) 0.0684(17) Uani 1 1 d D
H104 H 0.8104 -0.3196 0.1841 0.082 Uiso 1 1 calc R
C103 C 0.6224(7) -0.4194(6) 0.2325(6) 0.0583(14) Uani 1 1 d D
H103 H 0.5834 -0.5149 0.1796 0.07 Uiso 1 1 calc R
C105 C 0.8056(8) -0.1579(6) 0.3045(7) 0.070(2) Uani 1 1 d D
H105 H 0.8839 -0.0791 0.2951 0.084 Uiso 1 1 calc R
C301 C 0.6660(5) -0.1993(4) 0.6773(4) 0.0340(9) Uani 1 1 d D
C201 C 0.3222(5) -0.3768(4) 0.4475(5) 0.0334(9) Uani 1 1 d .
H20A H 0.2479 -0.4037 0.3472 0.04 Uiso 1 1 calc R
H20B H 0.3482 -0.4547 0.4597 0.04 Uiso 1 1 calc R
C305 C 0.8914(8) -0.2361(7) 0.8298(5) 0.0668(17) Uani 1 1 d D
H305 H 0.9744 -0.2634 0.8426 0.08 Uiso 1 1 calc R
C203 C 0.0497(6) -0.5039(5) 0.4614(5) 0.0392(10) Uani 1 1 d .
H20C H 0.0654 -0.5882 0.4639 0.047 Uiso 1 1 calc R
H20D H -0.0175 -0.518 0.363 0.047 Uiso 1 1 calc R
C306 C 0.7906(6) -0.2389(5) 0.6969(5) 0.0472(12) Uani 1 1 d D
H306 H 0.8069 -0.2672 0.6214 0.057 Uiso 1 1 calc R
C302 C 0.6471(6) -0.1530(6) 0.7927(4) 0.0471(11) Uani 1 1 d D
H302 H 0.5671 -0.1224 0.7809 0.057 Uiso 1 1 calc R
C202 C 0.2248(6) -0.3668(5) 0.5258(5) 0.0361(9) Uani 1 1 d .
H20E H 0.2923 -0.3525 0.6242 0.043 Uiso 1 1 calc R
H20F H 0.2095 -0.2824 0.5231 0.043 Uiso 1 1 calc R
C303 C 0.7456(7) -0.1517(7) 0.9253(5) 0.0626(16) Uani 1 1 d D
H303 H 0.7292 -0.1236 1.0008 0.075 Uiso 1 1 calc R
C304 C 0.8687(8) -0.1930(7) 0.9435(6) 0.0717(19) Uani 1 1 d D
H304 H 0.9361 -0.1917 1.0319 0.086 Uiso 1 1 calc R
Cl2S Cl 0.3339(5) 0.8149(6) 0.9208(6) 0.207(2) Uani 1 1 d D
Cl1S Cl 0.1728(7) 0.5673(6) 0.9817(6) 0.1962(19) Uani 1 1 d D
C1S C 0.3273(17) 0.7337(14) 1.0358(13) 0.198(8) Uani 1 1 d D
H1S1 H 0.4351 0.7339 1.0808 0.238 Uiso 1 1 calc R
H1S2 H 0.323 0.7935 1.1085 0.238 Uiso 1 1 calc R
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_1
_geom_angle_site_symmetry_3
C1A Rh1 C1A 180.0(4) 2_656 .
C1A Rh1 P1 89.3(3) 2_656 2_656
C1A Rh1 P1 90.7(3) . 2_656
C1A Rh1 P1 90.7(3) 2_656 .
C1A Rh1 P1 89.3(3) . .
P1 Rh1 P1 180 2_656 .
C1A Rh1 Cl1 179.4(4) 2_656 .
C1A Rh1 Cl1 0.6(4) . .
P1 Rh1 Cl1 90.46(9) 2_656 .
P1 Rh1 Cl1 89.54(9) . .
C1A Rh1 Cl1 0.6(4) 2_656 2_656
C1A Rh1 Cl1 179.4(4) . 2_656
P1 Rh1 Cl1 89.54(9) 2_656 2_656
P1 Rh1 Cl1 90.46(9) . 2_656
Cl1 Rh1 Cl1 180.0000(10) . 2_656
C301 P1 C101 103.72(19) . .
C301 P1 C201 103.1(2) . .
C101 P1 C201 104.40(19) . .
C301 P1 Rh1 116.16(13) . .
C101 P1 Rh1 112.19(13) . .
C201 P1 Rh1 115.85(14) . .
O1A Cl1 C1A 176(2) . .
O1A Cl1 Rh1 174(2) . .
C1A Cl1 Rh1 1.7(11) . .
Cl1 C1A O1A 2.0(10) . .
Cl1 C1A Rh1 177.7(15) . .
O1A C1A Rh1 175.9(17) . .
Cl1 O1A C1A 2.5(12) . .
C101 C102 C103 120.4(4) . .
C105 C106 C101 120.9(4) . .
C102 C101 C106 119.3(4) . .
C102 C101 P1 123.4(3) . .
C106 C101 P1 117.3(3) . .
C103 C104 C105 119.8(5) . .
C104 C103 C102 119.9(5) . .
C106 C105 C104 119.2(4) . .
C306 C301 C302 119.1(4) . .
C306 C301 P1 122.6(3) . .
C302 C301 P1 118.2(3) . .
C202 C201 P1 114.4(3) . .
C304 C305 C306 120.3(5) . .
C202 C203 C203 112.7(5) . 2_546
C301 C306 C305 120.0(5) . .
C303 C302 C301 121.3(5) . .
C203 C202 C201 111.9(4) . .
C304 C303 C302 119.1(5) . .
C303 C304 C305 120.1(5) . .
Cl1S C1S Cl2S 118.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C1A 1.788(5) 2_656
Rh1 C1A 1.788(5) .
Rh1 P1 2.3152(11) 2_656
Rh1 P1 2.3152(11) .
Rh1 Cl1 2.408(3) .
Rh1 Cl1 2.408(3) 2_656
P1 C301 1.817(4) .
P1 C101 1.822(4) .
P1 C201 1.831(4) .
Cl1 O1A 0.500(5) .
Cl1 C1A 0.620(4) .
C1A O1A 1.120(4) .
C102 C101 1.387(4) .
C102 C103 1.390(4) .
C106 C105 1.377(4) .
C106 C101 1.395(4) .
C104 C103 1.389(4) .
C104 C105 1.407(4) .
C301 C306 1.386(4) .
C301 C302 1.393(4) .
C201 C202 1.522(6) .
C305 C304 1.390(5) .
C305 C306 1.394(4) .
C203 C202 1.520(6) .
C203 C203 1.524(9) 2_546
C302 C303 1.390(4) .
C303 C304 1.387(5) .
Cl2S C1S 1.631(9) .
Cl1S C1S 1.620(9) .
