#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179717 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001990.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_7001990
loop_
_publ_author_name
'Binobaid, Abeer'
'Iglesias, Manuel'
'Beetstra, Dirk J.'
'Kariuki, Benson'
'Dervisi, Athanasia'
'Fallis, Ian A.'
'Cavell, Kingsley J.'
_publ_section_title
;
 Expanded ring and functionalised expanded ring N-heterocyclic carbenes
 as ligands in catalysis
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7099
_journal_paper_doi               10.1039/b909834h
_journal_year                    2009
_chemical_formula_moiety         'C26 H32 Cl N2 O2 Rh, 0.5(C6 H14)'
_chemical_formula_sum            'C29 H39 Cl N2 O2 Rh'
_chemical_formula_weight         585.98
_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                 98.0190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7607(2)
_cell_length_b                   18.7624(3)
_cell_length_c                   14.8596(3)
_cell_measurement_reflns_used    4619
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.97
_cell_volume                     2694.69(9)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD scans'
_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  0.1671
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44792
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.9277
_exptl_absorpt_correction_T_min  0.7504
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+10.0137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                4619
_reflns_number_total             6122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909834h.txt
_cod_data_source_block           kjc0801
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7001990
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3175(5) 0.2061(3) 0.3023(4) 0.0288(11) Uani 1 1 d . . .
C2 C 0.0705(6) 0.2261(3) 0.2359(6) 0.061(2) Uani 1 1 d . . .
H2A H 0.0576 0.2142 0.1717 0.073 Uiso 1 1 calc R . .
H2B H -0.0142 0.2147 0.2600 0.073 Uiso 1 1 calc R . .
C3 C 0.1002(6) 0.3018(3) 0.2474(5) 0.0535(17) Uani 1 1 d . . .
H3A H 0.0891 0.3152 0.3090 0.064 Uiso 1 1 calc R . .
H3B H 0.0324 0.3282 0.2065 0.064 Uiso 1 1 calc R . .
C4 C 0.2381(6) 0.3228(3) 0.2305(5) 0.058(2) Uani 1 1 d . . .
H4A H 0.2580 0.3706 0.2536 0.070 Uiso 1 1 calc R . .
H4B H 0.2414 0.3233 0.1656 0.070 Uiso 1 1 calc R . .
C5 C 0.1493(5) 0.1143(3) 0.3128(4) 0.0287(11) Uani 1 1 d . . .
C6 C 0.0863(6) 0.0665(3) 0.2475(4) 0.0412(13) Uani 1 1 d . . .
C7 C 0.0445(6) -0.0011(3) 0.2753(5) 0.0506(17) Uani 1 1 d . . .
H7 H 0.0023 -0.0332 0.2325 0.061 Uiso 1 1 calc R . .
C8 C 0.0662(6) -0.0190(3) 0.3646(5) 0.0437(14) Uani 1 1 d . . .
H8 H 0.0374 -0.0633 0.3829 0.052 Uiso 1 1 calc R . .
C9 C 0.1295(5) 0.0271(3) 0.4279(4) 0.0383(13) Uani 1 1 d . . .
H9 H 0.1449 0.0138 0.4888 0.046 Uiso 1 1 calc R . .
C10 C 0.1710(5) 0.0937(3) 0.4020(3) 0.0282(10) Uani 1 1 d . . .
H10 H 0.2143 0.1248 0.4458 0.034 Uiso 1 1 calc R . .
C11 C 0.0278(14) 0.0373(8) 0.0918(7) 0.151(6) Uani 1 1 d . . .
H11A H 0.0845 -0.0046 0.1010 0.226 Uiso 1 1 calc R . .
H11B H 0.0344 0.0570 0.0329 0.226 Uiso 1 1 calc R . .
H11C H -0.0667 0.0249 0.0956 0.226 Uiso 1 1 calc R . .
C12 C 0.4836(6) 0.2978(3) 0.2842(6) 0.0517(18) Uani 1 1 d . . .
C13 C 0.5493(7) 0.3023(3) 0.2049(7) 0.068(2) Uani 1 1 d . . .
C14 C 0.6814(8) 0.3286(4) 0.2114(9) 0.087(3) Uani 1 1 d . . .
H14 H 0.7266 0.3312 0.1604 0.105 Uiso 1 1 calc R . .
C15 C 0.7462(8) 0.3512(4) 0.2952(10) 0.093(4) Uani 1 1 d . . .
H15 H 0.8353 0.3695 0.2994 0.112 Uiso 1 1 calc R . .
C16 C 0.6833(7) 0.3475(4) 0.3731(8) 0.088(3) Uani 1 1 d . . .
H16 H 0.7295 0.3631 0.4286 0.106 Uiso 1 1 calc R . .
C17 C 0.5478(6) 0.3196(3) 0.3667(7) 0.067(2) Uani 1 1 d . . .
H17 H 0.5034 0.3163 0.4180 0.080 Uiso 1 1 calc R . .
C18 C 0.5398(11) 0.2814(6) 0.0470(8) 0.119(5) Uani 1 1 d . . .
H18A H 0.5643 0.3298 0.0354 0.179 Uiso 1 1 calc R . .
H18B H 0.4773 0.2637 -0.0037 0.179 Uiso 1 1 calc R . .
H18C H 0.6218 0.2525 0.0553 0.179 Uiso 1 1 calc R . .
C19 C 0.5520(5) 0.1239(3) 0.2437(3) 0.0291(10) Uani 1 1 d . . .
H19 H 0.5181 0.1683 0.2235 0.035 Uiso 1 1 calc R . .
C20 C 0.4555(5) 0.0723(3) 0.2602(3) 0.0278(10) Uani 1 1 d . . .
H20 H 0.3626 0.0847 0.2471 0.033 Uiso 1 1 calc R . .
C21 C 0.4875(5) -0.0016(3) 0.2973(4) 0.0375(12) Uani 1 1 d . . .
H21A H 0.5081 -0.0323 0.2484 0.045 Uiso 1 1 calc R . .
H21B H 0.4063 -0.0206 0.3198 0.045 Uiso 1 1 calc R . .
C22 C 0.6095(6) -0.0030(3) 0.3738(4) 0.0386(13) Uani 1 1 d . . .
H22A H 0.6034 -0.0454 0.4104 0.046 Uiso 1 1 calc R . .
H22B H 0.6951 -0.0055 0.3477 0.046 Uiso 1 1 calc R . .
C23 C 0.6125(5) 0.0616(3) 0.4337(3) 0.0319(11) Uani 1 1 d . . .
H23 H 0.5587 0.0606 0.4806 0.038 Uiso 1 1 calc R . .
C24 C 0.6891(5) 0.1225(3) 0.4244(4) 0.0342(11) Uani 1 1 d . . .
H24 H 0.6855 0.1586 0.4668 0.041 Uiso 1 1 calc R . .
C25 C 0.7778(5) 0.1346(3) 0.3507(4) 0.0366(12) Uani 1 1 d . . .
H25A H 0.8627 0.1076 0.3650 0.044 Uiso 1 1 calc R . .
H25B H 0.8024 0.1847 0.3501 0.044 Uiso 1 1 calc R . .
C26 C 0.7084(5) 0.1135(3) 0.2563(4) 0.0358(12) Uani 1 1 d . . .
H26A H 0.7286 0.0639 0.2457 0.043 Uiso 1 1 calc R . .
H26B H 0.7472 0.1418 0.2114 0.043 Uiso 1 1 calc R . .
N1 N 0.1866(4) 0.1837(2) 0.2840(3) 0.0333(10) Uani 1 1 d . . .
N2 N 0.3440(4) 0.2729(2) 0.2751(4) 0.0444(13) Uani 1 1 d . . .
O1 O 0.0736(6) 0.0882(3) 0.1595(3) 0.0713(14) Uani 1 1 d . . .
O2 O 0.4741(6) 0.2787(3) 0.1275(4) 0.0784(18) Uani 1 1 d . . .
Cl1 Cl 0.43698(14) 0.19563(8) 0.51237(10) 0.0418(3) Uani 1 1 d . . .
Rh1 Rh 0.47587(3) 0.146959(18) 0.36732(3) 0.02305(13) Uani 1 1 d . . .
C27 C 0.0755(3) 0.4875(3) 0.5010(8) 0.123(4) Uani 1 1 d D . .
H27A H 0.1185 0.5139 0.4563 0.147 Uiso 1 1 calc R . .
H27B H 0.1270 0.4969 0.5604 0.147 Uiso 1 1 calc R . .
C28 C 0.0805(7) 0.4092(3) 0.4807(6) 0.092(3) Uani 1 1 d D . .
H28A H 0.0346 0.4007 0.4195 0.110 Uiso 1 1 calc R . .
H28B H 0.0298 0.3835 0.5222 0.110 Uiso 1 1 calc R . .
C29 C 0.2280(8) 0.3799(5) 0.4894(9) 0.170(7) Uani 1 1 d D . .
H29A H 0.2251 0.3301 0.4743 0.255 Uiso 1 1 calc R . .
H29B H 0.2726 0.3860 0.5507 0.255 Uiso 1 1 calc R . .
H29C H 0.2789 0.4051 0.4487 0.255 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 0.0000 0.0000 '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'
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
_geom_angle_publ_flag
N1 C1 N2 116.6(4) . . ?
N1 C1 Rh1 124.5(3) . . ?
N2 C1 Rh1 118.8(3) . . ?
C3 C2 N1 109.9(5) . . ?
C2 C3 C4 114.7(6) . . ?
C3 C4 N2 110.8(5) . . ?
C10 C5 C6 119.0(5) . . ?
C10 C5 N1 122.3(5) . . ?
C6 C5 N1 118.7(5) . . ?
O1 C6 C5 116.7(5) . . ?
O1 C6 C7 124.0(6) . . ?
C5 C6 C7 119.3(5) . . ?
C8 C7 C6 119.8(6) . . ?
C7 C8 C9 120.8(5) . . ?
C8 C9 C10 120.3(5) . . ?
C5 C10 C9 120.8(5) . . ?
C17 C12 C13 121.7(6) . . ?
C17 C12 N2 119.9(6) . . ?
C13 C12 N2 118.4(7) . . ?
O2 C13 C14 124.9(9) . . ?
O2 C13 C12 115.7(6) . . ?
C14 C13 C12 119.4(10) . . ?
C13 C14 C15 118.8(9) . . ?
C14 C15 C16 122.5(7) . . ?
C15 C16 C17 118.8(10) . . ?
C12 C17 C16 118.8(8) . . ?
C20 C19 C26 125.3(4) . . ?
C20 C19 Rh1 70.3(3) . . ?
C26 C19 Rh1 112.7(3) . . ?
C19 C20 C21 126.3(4) . . ?
C19 C20 Rh1 71.1(3) . . ?
C21 C20 Rh1 110.0(3) . . ?
C20 C21 C22 112.8(4) . . ?
C23 C22 C21 112.1(4) . . ?
C24 C23 C22 125.0(5) . . ?
C24 C23 Rh1 70.1(3) . . ?
C22 C23 Rh1 111.0(3) . . ?
C23 C24 C25 124.9(5) . . ?
C23 C24 Rh1 73.3(3) . . ?
C25 C24 Rh1 107.4(4) . . ?
C24 C25 C26 113.8(4) . . ?
C25 C26 C19 112.9(4) . . ?
C1 N1 C5 120.1(4) . . ?
C1 N1 C2 125.0(4) . . ?
C5 N1 C2 114.9(4) . . ?
C1 N2 C12 119.7(4) . . ?
C1 N2 C4 124.6(5) . . ?
C12 N2 C4 115.6(4) . . ?
C6 O1 C11 117.4(8) . . ?
C13 O2 C18 116.5(7) . . ?
C1 Rh1 C20 91.1(2) . . ?
C1 Rh1 C19 92.01(19) . . ?
C20 Rh1 C19 38.55(19) . . ?
C1 Rh1 C24 156.81(19) . . ?
C20 Rh1 C24 97.9(2) . . ?
C19 Rh1 C24 82.1(2) . . ?
C1 Rh1 C23 166.42(19) . . ?
C20 Rh1 C23 81.0(2) . . ?
C19 Rh1 C23 88.65(19) . . ?
C24 Rh1 C23 36.55(19) . . ?
C1 Rh1 Cl1 90.78(15) . . ?
C20 Rh1 Cl1 155.97(14) . . ?
C19 Rh1 Cl1 165.14(14) . . ?
C24 Rh1 Cl1 89.60(15) . . ?
C23 Rh1 Cl1 92.04(14) . . ?
C28 C27 C27 110.6(5) . 3_566 ?
C27 C28 C29 113.0(5) . . ?
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
C1 N1 1.336(6) . ?
C1 N2 1.353(6) . ?
C1 Rh1 2.034(5) . ?
C2 C3 1.454(9) . ?
C2 N1 1.484(7) . ?
C3 C4 1.458(8) . ?
C4 N2 1.481(7) . ?
C5 C10 1.368(7) . ?
C5 C6 1.398(8) . ?
C5 N1 1.434(6) . ?
C6 O1 1.359(7) . ?
C6 C7 1.412(8) . ?
C7 C8 1.357(9) . ?
C8 C9 1.360(8) . ?
C9 C10 1.385(7) . ?
C11 O1 1.414(11) . ?
C12 C17 1.359(11) . ?
C12 C13 1.421(11) . ?
C12 N2 1.429(7) . ?
C13 O2 1.349(10) . ?
C13 C14 1.372(10) . ?
C14 C15 1.382(15) . ?
C15 C16 1.386(15) . ?
C16 C17 1.413(9) . ?
C18 O2 1.436(9) . ?
C19 C20 1.396(7) . ?
C19 C26 1.525(7) . ?
C19 Rh1 2.119(5) . ?
C20 C21 1.509(7) . ?
C20 Rh1 2.108(5) . ?
C21 C22 1.528(8) . ?
C22 C23 1.502(8) . ?
C23 C24 1.383(7) . ?
C23 Rh1 2.224(5) . ?
C24 C25 1.505(7) . ?
C24 Rh1 2.183(5) . ?
C25 C26 1.522(8) . ?
Cl1 Rh1 2.4191(14) . ?
C27 C28 1.501(5) . ?
C27 C27 1.543(5) 3_566 ?
C28 C29 1.530(5) . ?
