#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/78/7027806.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_7027806
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 B F4 N2 O2 Rh'
_chemical_formula_weight         618.28
_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                 108.79(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.162(4)
_cell_length_b                   18.442(3)
_cell_length_c                   9.573(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      12.1
_cell_volume                     1531.3(14)
_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    SIR92
_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  0.052
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3838
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        5.25
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.77
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3624
_refine_ls_R_factor_gt           0.0527
_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         0.1373
_reflns_number_gt                2457
_reflns_number_total             0
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            907577asup1.cif
_cod_data_source_block           rh-4bpbd-bf4.cif
_cod_original_cell_volume        1531(1)
_cod_original_formula_sum        'C28 H32 B F4 N2 O2 Rh '
_cod_database_code               7027806
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 0.25269(5) 0.2500 0.95038(6) 0.0454(1) Uani 1.00 d S
F(1) F 0.622(4) 0.2500 0.424(3) 0.24(2) Uani 0.32 d SP
F(2) F 0.407(1) 0.2500 0.3317(9) 0.184(5) Uani 0.90 d SP
F(3) F 0.336(1) 0.2500 0.521(1) 0.138(5) Uani 0.66 d SP
F(4) F 0.551(2) 0.2500 0.587(2) 0.23(2) Uani 0.65 d SP
F(5) F 0.524(2) 0.183(1) 0.488(3) 0.27(1) Uani 0.72 d P
O(1) O 0.1956(9) 0.0294(4) 0.6366(8) 0.173(3) Uani 1.00 d .
N(1) N 0.4237(4) 0.3286(2) 0.9646(4) 0.050(1) Uani 1.00 d .
C(1) C 0.5076(6) 0.3584(3) 1.0915(6) 0.069(2) Uani 1.00 d .
C(2) C 0.6318(6) 0.4032(3) 1.1034(6) 0.074(2) Uani 1.00 d .
C(3) C 0.6736(5) 0.4173(2) 0.9801(6) 0.054(1) Uani 1.00 d .
C(4) C 0.5851(6) 0.3871(3) 0.8480(6) 0.066(2) Uani 1.00 d .
C(5) C 0.4620(5) 0.3436(3) 0.8440(5) 0.063(1) Uani 1.00 d .
C(6) C 0.8111(5) 0.4571(3) 0.9887(6) 0.063(1) Uani 1.00 d .
C(7) C 0.9311(5) 0.4844(2) 0.9962(6) 0.062(1) Uani 1.00 d .
C(8) C 0.1071(6) 0.3254(3) 1.0087(8) 0.075(2) Uani 1.00 d .
C(9) C 0.0125(8) 0.2879(3) 1.0910(9) 0.119(3) Uani 1.00 d .
C(10) C 0.0735(5) 0.1741(3) 0.8589(8) 0.077(2) Uani 1.00 d .
C(11) C -0.0633(7) 0.2117(4) 0.7477(10) 0.140(3) Uani 1.00 d .
C(12) C 0.101(2) 0.1042(8) 0.433(2) 0.228(7) Uani 1.00 d .
C(13) C 0.191(1) 0.0421(8) 0.512(1) 0.167(5) Uani 1.00 d .
C(14) C 0.258(2) 0.001(1) 0.431(2) 0.31(1) Uani 1.00 d .
B(1) B 0.467(3) 0.2500 0.466(2) 0.136(9) Uani 1.00 d S
H(1) H 0.4822 0.3473 1.1796 0.0829 Uiso 1.00 calc .
H(2) H 0.6893 0.4251 1.1975 0.0883 Uiso 1.00 calc .
H(3) H 0.6093 0.3966 0.7582 0.0802 Uiso 1.00 calc .
H(4) H 0.4006 0.3230 0.7494 0.0759 Uiso 1.00 calc .
H(5) H 0.1618 0.3687 1.0585 0.0889 Uiso 1.00 calc .
H(6) H 0.0497 0.3042 1.1939 0.1483 Uiso 1.00 calc .
H(7) H -0.0915 0.3042 1.0510 0.1483 Uiso 1.00 calc .
H(8) H 0.1081 0.1307 0.8226 0.0916 Uiso 1.00 calc .
H(9) H -0.0703 0.1946 0.6508 0.1621 Uiso 1.00 calc .
H(10) H -0.1562 0.1946 0.7665 0.1621 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)
;
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)
;
B B 0.001 0.001
;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) 87.0(2) 1_555 4_555 yes
N(1) Rh(1) C(8) 92.8(2) 1_555 1_555 yes
N(1) Rh(1) C(8) 162.0(2) 1_555 4_555 yes
N(1) Rh(1) C(10) 160.4(2) 1_555 1_555 yes
N(1) Rh(1) C(10) 91.9(2) 1_555 4_555 yes
N(1) Rh(1) C(8) 162.0(2) 4_555 1_555 yes
N(1) Rh(1) C(8) 92.8(2) 4_555 4_555 yes
N(1) Rh(1) C(10) 91.9(2) 4_555 1_555 yes
N(1) Rh(1) C(10) 160.4(2) 4_555 4_555 yes
C(8) Rh(1) C(8) 81.9(3) 1_555 4_555 yes
C(8) Rh(1) C(10) 94.1(2) 1_555 1_555 yes
C(8) Rh(1) C(10) 37.6(2) 1_555 4_555 yes
C(8) Rh(1) C(10) 37.6(2) 4_555 1_555 yes
C(8) Rh(1) C(10) 94.1(2) 4_555 4_555 yes
C(10) Rh(1) C(10) 82.6(3) 1_555 4_555 yes
F(5) F(4) F(5) 108(1) 1_555 4_555 yes
F(5) F(4) B(1) 57.5(9) 1_555 1_555 yes
F(5) F(4) B(1) 57.5(9) 4_555 1_555 yes
F(4) F(5) B(1) 47(1) 1_555 1_555 yes
Rh(1) N(1) C(1) 122.8(3) 1_555 1_555 yes
Rh(1) N(1) C(5) 118.8(3) 1_555 1_555 yes
C(1) N(1) C(5) 117.9(4) 1_555 1_555 yes
N(1) C(1) C(2) 122.8(5) 1_555 1_555 yes
N(1) C(1) H(1) 118.7 1_555 1_555 no
C(2) C(1) H(1) 118.5 1_555 1_555 no
C(1) C(2) C(3) 119.4(5) 1_555 1_555 yes
C(1) C(2) H(2) 120.7 1_555 1_555 no
C(3) C(2) H(2) 119.9 1_555 1_555 no
C(2) C(3) C(4) 117.7(4) 1_555 1_555 yes
C(2) C(3) C(6) 121.8(5) 1_555 1_555 yes
C(4) C(3) C(6) 120.2(4) 1_555 1_555 yes
C(3) C(4) C(5) 119.7(4) 1_555 1_555 yes
C(3) C(4) H(3) 120.2 1_555 1_555 no
C(5) C(4) H(3) 120.1 1_555 1_555 no
N(1) C(5) C(4) 122.5(5) 1_555 1_555 yes
N(1) C(5) H(4) 119.2 1_555 1_555 no
C(4) C(5) H(4) 118.3 1_555 1_555 no
C(3) C(6) C(7) 174.2(5) 1_555 1_555 yes
C(6) C(7) C(7) 179.6(8) 1_555 3_767 yes
Rh(1) C(8) C(9) 110.6(4) 1_555 1_555 yes
Rh(1) C(8) C(10) 71.1(3) 1_555 4_555 yes
Rh(1) C(8) H(5) 113.3 1_555 1_555 no
C(9) C(8) C(10) 125.2(6) 1_555 4_555 yes
C(9) C(8) H(5) 114.1 1_555 1_555 no
C(10) C(8) H(5) 114.3 4_555 1_555 no
C(8) C(9) C(9) 117.2(3) 1_555 4_555 yes
C(8) C(9) H(6) 108.1 1_555 1_555 no
C(8) C(9) H(7) 108.2 1_555 1_555 no
C(9) C(9) H(6) 107.9 4_555 1_555 no
C(9) C(9) H(7) 108.4 4_555 1_555 no
H(6) C(9) H(7) 106.6 1_555 1_555 no
Rh(1) C(10) C(8) 71.3(3) 1_555 4_555 yes
Rh(1) C(10) C(11) 110.0(4) 1_555 1_555 yes
Rh(1) C(10) H(8) 113.3 1_555 1_555 no
C(8) C(10) C(11) 125.9(6) 4_555 1_555 yes
C(8) C(10) H(8) 113.2 4_555 1_555 no
C(11) C(10) H(8) 114.6 1_555 1_555 no
C(10) C(11) C(11) 117.0(3) 1_555 4_555 yes
C(10) C(11) H(9) 108.0 1_555 1_555 no
C(10) C(11) H(10) 107.0 1_555 1_555 no
C(11) C(11) H(9) 109.2 4_555 1_555 no
C(11) C(11) H(10) 108.9 4_555 1_555 no
H(9) C(11) H(10) 106.3 1_555 1_555 no
O(1) C(13) C(12) 119(1) 1_555 1_555 yes
O(1) C(13) C(14) 124(1) 1_555 1_555 yes
C(12) C(13) C(14) 115(1) 1_555 1_555 yes
F(1) B(1) F(2) 82(1) 1_555 1_555 yes
F(1) B(1) F(3) 174(1) 1_555 1_555 yes
F(1) B(1) F(4) 84(1) 1_555 1_555 yes
F(1) B(1) F(5) 72(1) 1_555 1_555 yes
F(1) B(1) F(5) 72(1) 1_555 4_555 yes
F(2) B(1) F(3) 103(1) 1_555 1_555 yes
F(2) B(1) F(4) 166(2) 1_555 1_555 yes
F(2) B(1) F(5) 100(1) 1_555 1_555 yes
F(2) B(1) F(5) 100(1) 1_555 4_555 yes
F(3) B(1) F(4) 90(1) 1_555 1_555 yes
F(3) B(1) F(5) 105(1) 1_555 1_555 yes
F(3) B(1) F(5) 105(1) 1_555 4_555 yes
F(4) B(1) F(5) 75(1) 1_555 1_555 yes
F(4) B(1) F(5) 75(1) 1_555 4_555 yes
F(5) B(1) F(5) 136(2) 1_555 4_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) 2.107(3) . yes
Rh(1) N(1) 2.107(3) 4_555 yes
Rh(1) C(8) 2.123(5) . yes
Rh(1) C(8) 2.123(5) 4_555 yes
Rh(1) C(10) 2.120(5) . yes
Rh(1) C(10) 2.120(5) 4_555 yes
F(1) B(1) 1.59(4) . yes
F(2) B(1) 1.23(2) . yes
F(3) B(1) 1.45(2) . yes
F(4) F(5) 1.53(2) . yes
F(4) F(5) 1.53(2) 4_555 yes
F(4) B(1) 1.17(2) . yes
F(5) B(1) 1.34(2) . yes
O(1) C(13) 1.21(1) . yes
N(1) C(1) 1.329(6) . yes
N(1) C(5) 1.339(6) . yes
C(1) C(2) 1.382(6) . yes
C(1) H(1) 0.966 . no
C(2) C(3) 1.378(7) . yes
C(2) H(2) 0.972 . no
C(3) C(4) 1.381(7) . yes
C(3) C(6) 1.437(6) . yes
C(4) C(5) 1.374(6) . yes
C(4) H(3) 0.970 . no
C(5) H(4) 0.976 . no
C(6) C(7) 1.190(6) . yes
C(7) C(7) 1.369(8) 3_767 yes
C(8) C(9) 1.514(8) . yes
C(8) C(10) 1.366(8) 4_555 yes
C(8) H(5) 0.980 . no
C(9) C(9) 1.40(1) 4_555 yes
C(9) H(6) 0.980 . no
C(9) H(7) 0.954 . no
C(10) C(11) 1.525(9) . yes
C(10) H(8) 0.966 . no
C(11) C(11) 1.41(2) 4_555 yes
C(11) H(9) 0.962 . no
C(11) H(10) 0.977 . no
C(12) C(13) 1.47(2) . yes
C(13) C(14) 1.37(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(2) 3.464(8) 1_556
F(1) C(11) 3.56(3) 1_655
F(1) C(11) 3.56(3) 4_655
F(2) C(1) 3.392(8) 1_554
F(2) C(1) 3.392(8) 4_554
F(3) C(12) 3.38(1) .
F(3) C(12) 3.38(1) 4_555
F(3) C(5) 3.405(10) .
F(3) C(5) 3.405(10) 4_555
F(4) C(5) 3.31(2) .
F(4) C(5) 3.31(2) 4_555
F(4) C(11) 3.44(2) 1_655
F(4) C(11) 3.44(2) 4_655
F(4) C(4) 3.49(1) .
F(4) C(4) 3.49(1) 4_555
F(5) C(4) 3.55(2) 4_555
O(1) C(2) 3.401(9) 2_647
O(1) C(5) 3.502(9) 4_555
O(1) C(12) 3.57(1) 3_556
C(6) C(9) 3.598(9) 1_655
C(6) C(8) 3.599(7) 1_655
C(7) C(8) 3.329(6) 1_655
C(7) C(8) 3.524(7) 3_667
