#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/78/7027807.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027807
loop_
_publ_author_name
'Maekawa, Masahiko'
'Sugimoto, Kunihisa'
'Kuroda-Sowa, Takayoshi'
'Suenaga, Yusaku'
'Munakata, Megumu'
_publ_section_title
;
 Syntheses and structures of dinuclear rhodium(I) complexes and 1-D
 zigzag-chain rhodium(I) co-ordination polymers bridged by rod-like
 bidentate nitrogen ligands †
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4357
_journal_paper_doi               10.1039/a907577a
_journal_year                    1999
_chemical_formula_sum            'C28 H32 F6 N2 O2 P Rh'
_chemical_formula_weight         676.44
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.53(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.347(2)
_cell_length_b                   18.114(3)
_cell_length_c                   9.917(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      12.1
_cell_volume                     1592.0(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR88
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3989
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        28.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.91
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.390
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3763
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.06000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                2497
_reflns_number_total             0
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            907577asup1.cif
_cod_data_source_block           rh-4bpbd-pf6.cif
_cod_original_cell_volume        1592.1(6)
_cod_original_formula_sum        'C28 H32 F6 N2 O2 P Rh '
_cod_database_code               7027807
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-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_calc_flag
_atom_site_refinement_flags
Rh(1) Rh 0.26239(6) 0.2500 0.95407(7) 0.0417(2) Uani 1.00 d S
P(1) P 0.4923(3) 0.2500 1.4712(3) 0.0830(10) Uani 1.00 d S
F(1) F 0.497(2) 0.1704(5) 1.482(2) 0.297(7) Uani 1.00 d .
F(2) F 0.3526(8) 0.2500 1.5269(7) 0.122(3) Uani 1.00 d S
F(3) F 0.5940(9) 0.2500 1.6233(8) 0.209(5) Uani 1.00 d S
F(4) F 0.6278(9) 0.2500 1.4150(9) 0.194(5) Uani 1.00 d S
F(5) F 0.3936(10) 0.2500 1.3255(8) 0.269(7) Uani 1.00 d S
O(1) O 0.195(1) 0.0317(4) 0.6342(8) 0.158(3) Uani 1.00 d .
N(1) N 0.4306(4) 0.1698(2) 0.9674(5) 0.047(1) Uani 1.00 d .
C(1) C 0.4654(6) 0.1528(4) 0.8508(6) 0.066(2) Uani 1.00 d .
C(2) C 0.5888(7) 0.1100(4) 0.8561(6) 0.066(2) Uani 1.00 d .
C(3) C 0.6794(5) 0.0817(3) 0.9830(6) 0.051(2) Uani 1.00 d .
C(4) C 0.6395(7) 0.0979(4) 1.1029(7) 0.074(2) Uani 1.00 d .
C(5) C 0.5153(7) 0.1409(4) 1.0903(6) 0.067(2) Uani 1.00 d .
C(6) C 0.8136(6) 0.0425(3) 0.9922(7) 0.058(2) Uani 1.00 d .
C(7) C 0.9321(6) 0.0155(3) 0.9966(7) 0.058(2) Uani 1.00 d .
C(8) C 0.0859(6) 0.1719(3) 0.8649(8) 0.070(2) Uani 1.00 d .
C(9) C -0.0458(8) 0.2104(5) 0.760(1) 0.134(3) Uani 1.00 d .
C(10) C 0.1200(7) 0.1733(3) 1.0101(8) 0.065(2) Uani 1.00 d .
C(11) C 0.024(1) 0.2119(4) 1.085(1) 0.112(3) Uani 1.00 d .
C(12) C 0.254(2) -0.005(1) 0.434(2) 0.26(1) Uani 1.00 d .
C(13) C 0.186(1) 0.0414(8) 0.513(1) 0.135(5) Uani 1.00 d .
C(14) C 0.092(2) 0.1025(8) 0.436(2) 0.190(6) Uani 1.00 d .
H(1) H 0.3985 0.1711 0.7626 0.0802 Uiso 1.00 calc .
H(2) H 0.6074 0.1010 0.7664 0.0799 Uiso 1.00 calc .
H(3) H 0.6902 0.0756 1.1952 0.0928 Uiso 1.00 calc .
H(4) H 0.4827 0.1519 1.1697 0.0864 Uiso 1.00 calc .
H(5) H 0.1205 0.1278 0.8318 0.0790 Uiso 1.00 calc .
H(6) H -0.0441 0.1929 0.6665 0.1480 Uiso 1.00 calc .
H(7) H -0.1332 0.1929 0.7744 0.1480 Uiso 1.00 calc .
H(8) H 0.1700 0.1301 1.0569 0.0778 Uiso 1.00 calc .
H(9) H 0.0594 0.1930 1.1832 0.1494 Uiso 1.00 calc .
H(10) H -0.0769 0.1930 1.0443 0.1494 Uiso 1.00 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rh Rh -1.118 0.919
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Rh(1) N(1) 86.8(2) 1_555 4_555 yes
N(1) Rh(1) C(8) 91.8(2) 1_555 1_555 yes
N(1) Rh(1) C(8) 160.2(2) 1_555 4_555 yes
N(1) Rh(1) C(10) 92.9(2) 1_555 1_555 yes
N(1) Rh(1) C(10) 162.2(2) 1_555 4_555 yes
N(1) Rh(1) C(8) 160.2(2) 4_555 1_555 yes
N(1) Rh(1) C(8) 91.8(2) 4_555 4_555 yes
N(1) Rh(1) C(10) 162.2(2) 4_555 1_555 yes
N(1) Rh(1) C(10) 92.9(2) 4_555 4_555 yes
C(8) Rh(1) C(8) 82.8(3) 1_555 4_555 yes
C(8) Rh(1) C(10) 37.6(3) 1_555 1_555 yes
C(8) Rh(1) C(10) 94.4(2) 1_555 4_555 yes
C(8) Rh(1) C(10) 94.4(2) 4_555 1_555 yes
C(8) Rh(1) C(10) 37.6(3) 4_555 4_555 yes
C(10) Rh(1) C(10) 82.0(3) 1_555 4_555 yes
F(1) P(1) F(1) 172(1) 1_555 4_555 yes
F(1) P(1) F(2) 89.1(5) 1_555 1_555 yes
F(1) P(1) F(3) 86.2(7) 1_555 1_555 yes
F(1) P(1) F(4) 91.0(5) 1_555 1_555 yes
F(1) P(1) F(5) 93.8(7) 1_555 1_555 yes
F(1) P(1) F(2) 89.1(5) 4_555 1_555 yes
F(1) P(1) F(3) 86.2(7) 4_555 1_555 yes
F(1) P(1) F(4) 91.0(5) 4_555 1_555 yes
F(1) P(1) F(5) 93.8(7) 4_555 1_555 yes
F(2) P(1) F(3) 88.8(4) 1_555 1_555 yes
F(2) P(1) F(4) 179.4(4) 1_555 1_555 yes
F(2) P(1) F(5) 90.8(4) 1_555 1_555 yes
F(3) P(1) F(4) 91.9(5) 1_555 1_555 yes
F(3) P(1) F(5) 179.6(5) 1_555 1_555 yes
F(4) P(1) F(5) 88.6(5) 1_555 1_555 yes
Rh(1) N(1) C(1) 119.1(4) 1_555 1_555 yes
Rh(1) N(1) C(5) 122.7(4) 1_555 1_555 yes
C(1) N(1) C(5) 117.8(5) 1_555 1_555 yes
N(1) C(1) C(2) 121.9(5) 1_555 1_555 yes
N(1) C(1) H(1) 116.3 1_555 1_555 no
C(2) C(1) H(1) 121.7 1_555 1_555 no
C(1) C(2) C(3) 120.7(5) 1_555 1_555 yes
C(1) C(2) H(2) 116.8 1_555 1_555 no
C(3) C(2) H(2) 122.5 1_555 1_555 no
C(2) C(3) C(4) 116.8(5) 1_555 1_555 yes
C(2) C(3) C(6) 121.4(5) 1_555 1_555 yes
C(4) C(3) C(6) 121.6(5) 1_555 1_555 yes
C(3) C(4) C(5) 119.6(5) 1_555 1_555 yes
C(3) C(4) H(3) 122.3 1_555 1_555 no
C(5) C(4) H(3) 117.8 1_555 1_555 no
N(1) C(5) C(4) 123.1(5) 1_555 1_555 yes
N(1) C(5) H(4) 115.0 1_555 1_555 no
C(4) C(5) H(4) 121.9 1_555 1_555 no
C(3) C(6) C(7) 173.8(6) 1_555 1_555 yes
C(6) C(7) C(7) 179.3(9) 1_555 3_757 yes
Rh(1) C(8) C(9) 109.4(5) 1_555 1_555 yes
Rh(1) C(8) C(10) 70.3(3) 1_555 1_555 yes
Rh(1) C(8) H(5) 113.1 1_555 1_555 no
C(9) C(8) C(10) 125.7(7) 1_555 1_555 yes
C(9) C(8) H(5) 116.1 1_555 1_555 no
C(10) C(8) H(5) 112.6 1_555 1_555 no
C(8) C(9) C(9) 117.6(4) 1_555 4_555 yes
C(8) C(9) H(6) 104.3 1_555 1_555 no
C(8) C(9) H(7) 107.3 1_555 1_555 no
C(9) C(9) H(6) 108.8 4_555 1_555 no
C(9) C(9) H(7) 110.0 4_555 1_555 no
H(6) C(9) H(7) 108.3 1_555 1_555 no
Rh(1) C(10) C(8) 72.1(3) 1_555 1_555 yes
Rh(1) C(10) C(11) 110.3(4) 1_555 1_555 yes
Rh(1) C(10) H(8) 114.5 1_555 1_555 no
C(8) C(10) C(11) 123.4(7) 1_555 1_555 yes
C(8) C(10) H(8) 114.1 1_555 1_555 no
C(11) C(10) H(8) 114.7 1_555 1_555 no
C(10) C(11) C(11) 117.7(3) 1_555 4_555 yes
C(10) C(11) H(9) 105.3 1_555 1_555 no
C(10) C(11) H(10) 106.6 1_555 1_555 no
C(11) C(11) H(9) 110.3 4_555 1_555 no
C(11) C(11) H(10) 110.7 4_555 1_555 no
H(9) C(11) H(10) 105.3 1_555 1_555 no
O(1) C(13) C(12) 124(1) 1_555 1_555 yes
O(1) C(13) C(14) 118(1) 1_555 1_555 yes
C(12) C(13) C(14) 116(1) 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh(1) N(1) 2.115(4) . yes
Rh(1) N(1) 2.115(4) 4_555 yes
Rh(1) C(8) 2.140(5) . yes
Rh(1) C(8) 2.140(5) 4_555 yes
Rh(1) C(10) 2.117(5) . yes
Rh(1) C(10) 2.117(5) 4_555 yes
P(1) F(1) 1.446(10) . yes
P(1) F(1) 1.446(10) 4_555 yes
P(1) F(2) 1.571(7) . yes
P(1) F(3) 1.506(8) . yes
P(1) F(4) 1.538(8) . yes
P(1) F(5) 1.446(8) . yes
O(1) C(13) 1.19(1) . yes
N(1) C(1) 1.332(7) . yes
N(1) C(5) 1.332(7) . yes
C(1) C(2) 1.377(7) . yes
C(1) H(1) 0.959 . no
C(2) C(3) 1.373(8) . yes
C(2) H(2) 0.973 . no
C(3) C(4) 1.386(8) . yes
C(3) C(6) 1.419(7) . yes
C(4) C(5) 1.370(8) . yes
C(4) H(3) 0.975 . no
C(5) H(4) 0.951 . no
C(6) C(7) 1.199(7) . yes
C(7) C(7) 1.370(10) 3_757 yes
C(8) C(9) 1.51(1) . yes
C(8) C(10) 1.373(9) . yes
C(8) H(5) 0.957 . no
C(9) C(9) 1.43(2) 4_555 yes
C(9) H(6) 0.983 . no
C(9) H(7) 0.930 . no
C(10) C(11) 1.504(9) . yes
C(10) H(8) 0.953 . no
C(11) C(11) 1.38(2) 4_555 yes
C(11) H(9) 0.985 . no
C(11) H(10) 0.966 . no
C(12) C(13) 1.43(2) . yes
C(13) C(14) 1.47(2) . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Rh(1) F(5) 3.493(7) .
F(2) C(1) 3.518(8) 1_556
F(2) C(1) 3.518(8) 4_556
F(2) C(14) 3.53(1) 1_556
F(2) C(14) 3.53(1) 4_556
F(3) C(9) 3.28(1) 1_656
F(3) C(9) 3.28(1) 4_656
F(3) C(1) 3.370(10) 1_556
F(3) C(1) 3.370(10) 4_556
F(3) C(2) 3.440(9) 1_556
F(3) C(2) 3.440(9) 4_556
F(5) C(5) 3.511(9) .
F(5) C(5) 3.511(9) 4_555
F(5) C(11) 3.58(1) .
F(5) C(11) 3.58(1) 4_555
O(1) C(4) 3.48(1) 3_657
O(1) C(1) 3.51(1) .
O(1) C(14) 3.53(2) 3_556
C(7) C(10) 3.336(8) 1_655
C(7) C(10) 3.452(8) 3_657
