#------------------------------------------------------------------------------
#$Date: 2018-08-12 01:25:41 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/12/7001282.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_7001282
loop_
_publ_author_name
'Janiak, Christoph'
'Chamayou, Anne-Christine'
'Royhan Uddin, A. K. M.'
'Uddin, Mohammad'
'Hagen, Karl S.'
'Enamullah, Mohammed'
_publ_section_title
;
 Polymorphs, enantiomorphs, chirality and helicity in
 [Rh{N,O}(η4-cod)] complexes with {N,O} = salicylaldiminato Schiff
 base or aminocarboxylato ligands
;
_journal_coden_ASTM              DTARAF
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3698
_journal_page_last               3709
_journal_paper_doi               10.1039/b820072f
_journal_year                    2009
_chemical_formula_moiety         'C16 H20 N O2 Rh'
_chemical_formula_sum            'C16 H20 N O2 Rh'
_chemical_formula_weight         361.24
_chemical_name_systematic
;
(η⁴-cycloocta-1,5-diene)(rac-N-phenylglycinato-\kN,O)rhodium(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 114.5890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.17300(10)
_cell_length_b                   10.8373(2)
_cell_length_c                   17.9416(3)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      37.2
_cell_measurement_theta_min      2.50
_cell_volume                     1445.04(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'ω 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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25789
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_correction_T_min  0.7945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0228P)²+0.9439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                2688
_reflns_number_total             2900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B820072f.txt
_cod_data_source_block           mh-rhm
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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/c
_cod_database_code               7001282
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Rh Rh 0.098710(19) 0.306361(12) 0.411613(8) 0.02546(6) Uani 1 1 d . . .
O1 O 0.04943(18) 0.44569(11) 0.32558(8) 0.0335(3) Uani 1 1 d . . .
O2 O -0.0517(2) 0.47747(13) 0.19140(9) 0.0411(3) Uani 1 1 d . . .
N N -0.0950(2) 0.21376(13) 0.30618(9) 0.0227(3) Uani 1 1 d . . .
H H -0.064(3) 0.142(2) 0.3049(13) 0.027 Uiso 1 1 d . . .
C1 C -0.0285(2) 0.41174(16) 0.25069(11) 0.0267(4) Uani 1 1 d . . .
C2 C -0.0937(3) 0.27867(17) 0.23367(11) 0.0269(4) Uani 1 1 d . . .
H2A H -0.2159 0.2780 0.1899 0.032 Uiso 1 1 calc R . .
H2B H -0.0160 0.2333 0.2138 0.032 Uiso 1 1 calc R . .
C3 C -0.2675(2) 0.21331(16) 0.31010(11) 0.0247(3) Uani 1 1 d . . .
C4 C -0.3331(3) 0.10431(18) 0.32792(12) 0.0332(4) Uani 1 1 d . . .
H4A H -0.2663 0.0310 0.3363 0.040 Uiso 1 1 calc R . .
C5 C -0.4972(3) 0.1038(2) 0.33336(14) 0.0436(5) Uani 1 1 d . . .
H5A H -0.5418 0.0299 0.3452 0.052 Uiso 1 1 calc R . .
C6 C -0.5952(3) 0.2107(2) 0.32159(15) 0.0493(6) Uani 1 1 d . . .
H6A H -0.7063 0.2099 0.3256 0.059 Uiso 1 1 calc R . .
C7 C -0.5307(3) 0.3190(2) 0.30387(16) 0.0475(6) Uani 1 1 d . . .
H7A H -0.5981 0.3920 0.2957 0.057 Uiso 1 1 calc R . .
C8 C -0.3671(3) 0.32084(18) 0.29800(13) 0.0346(4) Uani 1 1 d . . .
H8A H -0.3236 0.3949 0.2858 0.042 Uiso 1 1 calc R . .
C9 C 0.2152(4) 0.4232(2) 0.51555(13) 0.0523(7) Uani 1 1 d . . .
H9A H 0.1741 0.5100 0.5050 0.063 Uiso 1 1 d R . .
C10 C 0.3420(3) 0.3928(2) 0.48620(14) 0.0495(6) Uani 1 1 d . . .
H10A H 0.3750 0.4619 0.4591 0.059 Uiso 1 1 d R . .
C11 C 0.4906(3) 0.3003(2) 0.52559(17) 0.0563(7) Uani 1 1 d . . .
H11A H 0.5793 0.3344 0.5772 0.068 Uiso 1 1 calc R . .
H11B H 0.5514 0.2858 0.4894 0.068 Uiso 1 1 calc R . .
C12 C 0.4214(3) 0.1772(2) 0.54292(14) 0.0437(5) Uani 1 1 d . . .
H12A H 0.4982 0.1104 0.5390 0.052 Uiso 1 1 calc R . .
H12B H 0.4299 0.1780 0.5990 0.052 Uiso 1 1 calc R . .
C13 C 0.2278(3) 0.15168(17) 0.48377(11) 0.0336(4) Uani 1 1 d . . .
H13A H 0.2112 0.0744 0.4520 0.040 Uiso 1 1 d R . .
C14 C 0.0800(3) 0.18415(18) 0.49883(12) 0.0362(4) Uani 1 1 d . . .
H14A H -0.0219 0.1256 0.4767 0.043 Uiso 1 1 d R . .
C15 C 0.0882(4) 0.2550(3) 0.57307(14) 0.0535(6) Uani 1 1 d . . .
H15A H 0.1319 0.1998 0.6207 0.064 Uiso 1 1 calc R . .
H15B H -0.0335 0.2814 0.5636 0.064 Uiso 1 1 calc R . .
C16 C 0.2102(4) 0.3679(2) 0.59234(14) 0.0607(7) Uani 1 1 d . . .
H16A H 0.1670 0.4302 0.6194 0.073 Uiso 1 1 calc R . .
H16B H 0.3324 0.3444 0.6303 0.073 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'
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
O1 Rh C10 89.35(7) . . ?
O1 Rh C14 163.65(7) . . ?
C10 Rh C14 98.60(9) . . ?
O1 Rh C13 157.81(7) . . ?
C10 Rh C13 82.19(8) . . ?
C14 Rh C13 38.47(8) . . ?
O1 Rh C9 95.53(7) . . ?
C10 Rh C9 38.24(11) . . ?
C14 Rh C9 82.37(9) . . ?
C13 Rh C9 90.46(8) . . ?
O1 Rh N 80.84(5) . . ?
C10 Rh N 157.93(9) . . ?
C14 Rh N 96.09(7) . . ?
C13 Rh N 99.58(7) . . ?
C9 Rh N 161.85(9) . . ?
C1 O1 Rh 115.46(11) . . ?
C3 N C2 114.11(14) . . ?
C3 N Rh 109.68(11) . . ?
C2 N Rh 106.25(10) . . ?
C3 N H 108.5(15) . . ?
C2 N H 108.1(14) . . ?
Rh N H 110.1(15) . . ?
O2 C1 O1 124.99(17) . . ?
O2 C1 C2 117.42(17) . . ?
O1 C1 C2 117.57(15) . . ?
N C2 C1 113.75(15) . . ?
N C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C8 C3 C4 119.58(18) . . ?
C8 C3 N 120.83(16) . . ?
C4 C3 N 119.58(16) . . ?
C5 C4 C3 119.83(19) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C7 C8 C3 119.91(19) . . ?
C7 C8 H8A 120.0 . . ?
C3 C8 H8A 120.0 . . ?
C10 C9 C16 123.9(2) . . ?
C10 C9 Rh 69.92(12) . . ?
C16 C9 Rh 112.92(16) . . ?
C10 C9 H9A 113.7 . . ?
C16 C9 H9A 114.4 . . ?
Rh C9 H9A 114.0 . . ?
C9 C10 C11 124.5(2) . . ?
C9 C10 Rh 71.84(13) . . ?
C11 C10 Rh 111.56(15) . . ?
C9 C10 H10A 114.0 . . ?
C11 C10 H10A 113.8 . . ?
Rh C10 H10A 113.8 . . ?
C10 C11 C12 112.4(2) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 112.48(17) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 123.74(19) . . ?
C14 C13 Rh 70.42(11) . . ?
C12 C13 Rh 113.14(13) . . ?
C14 C13 H13A 113.8 . . ?
C12 C13 H13A 114.2 . . ?
Rh C13 H13A 113.9 . . ?
C13 C14 C15 125.1(2) . . ?
C13 C14 Rh 71.11(11) . . ?
C15 C14 Rh 110.17(15) . . ?
C13 C14 H14A 114.5 . . ?
C15 C14 H14A 113.6 . . ?
Rh C14 H14A 114.5 . . ?
C14 C15 C16 113.1(2) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C9 C16 C15 111.91(19) . . ?
C9 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C9 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
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 O1 2.0754(13) . ?
Rh C10 2.099(2) . ?
Rh C14 2.1037(19) . ?
Rh C13 2.1126(18) . ?
Rh C9 2.124(2) . ?
Rh N 2.1446(15) . ?
O1 C1 1.278(2) . ?
O2 C1 1.228(2) . ?
N C3 1.441(2) . ?
N C2 1.483(2) . ?
N H 0.82(2) . ?
C1 C2 1.524(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C8 1.386(3) . ?
C3 C4 1.388(2) . ?
C4 C5 1.385(3) . ?
C4 H4A 0.9400 . ?
C5 C6 1.373(3) . ?
C5 H5A 0.9400 . ?
C6 C7 1.377(3) . ?
C6 H6A 0.9400 . ?
C7 C8 1.384(3) . ?
C7 H7A 0.9400 . ?
C8 H8A 0.9400 . ?
C9 C10 1.383(4) . ?
C9 C16 1.519(4) . ?
C9 H9A 0.9898 . ?
C10 C11 1.505(3) . ?
C10 H10A 0.9901 . ?
C11 C12 1.530(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.519(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.389(3) . ?
C13 H13A 0.9898 . ?
C14 C15 1.514(3) . ?
C14 H14A 0.9892 . ?
C15 C16 1.525(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N H O2 0.82(2) 2.01(2) 2.820(2) 171(2) 2_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Rh O1 C1 143.84(15) . . . . ?
C14 Rh O1 C1 -96.6(3) . . . . ?
C13 Rh O1 C1 76.6(2) . . . . ?
C9 Rh O1 C1 -178.37(15) . . . . ?
N Rh O1 C1 -16.31(13) . . . . ?
O1 Rh N C3 -102.51(11) . . . . ?
C10 Rh N C3 -167.17(18) . . . . ?
C14 Rh N C3 61.29(12) . . . . ?
C13 Rh N C3 99.98(12) . . . . ?
C9 Rh N C3 -22.8(3) . . . . ?
O1 Rh N C2 21.29(11) . . . . ?
C10 Rh N C2 -43.4(2) . . . . ?
C14 Rh N C2 -174.92(12) . . . . ?
C13 Rh N C2 -136.23(12) . . . . ?
C9 Rh N C2 101.0(3) . . . . ?
Rh O1 C1 O2 -171.87(15) . . . . ?
Rh O1 C1 C2 6.6(2) . . . . ?
C3 N C2 C1 96.64(18) . . . . ?
Rh N C2 C1 -24.34(17) . . . . ?
O2 C1 C2 N -168.16(16) . . . . ?
O1 C1 C2 N 13.3(2) . . . . ?
C2 N C3 C8 -47.7(2) . . . . ?
Rh N C3 C8 71.39(19) . . . . ?
C2 N C3 C4 133.70(17) . . . . ?
Rh N C3 C4 -107.24(16) . . . . ?
C8 C3 C4 C5 0.1(3) . . . . ?
N C3 C4 C5 178.73(18) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C3 -0.1(4) . . . . ?
C4 C3 C8 C7 0.1(3) . . . . ?
N C3 C8 C7 -178.53(19) . . . . ?
O1 Rh C9 C10 -81.88(13) . . . . ?
C14 Rh C9 C10 114.44(14) . . . . ?
C13 Rh C9 C10 76.72(14) . . . . ?
N Rh C9 C10 -159.3(2) . . . . ?
O1 Rh C9 C16 158.72(18) . . . . ?
C10 Rh C9 C16 -119.4(2) . . . . ?
C14 Rh C9 C16 -4.96(19) . . . . ?
C13 Rh C9 C16 -42.7(2) . . . . ?
N Rh C9 C16 81.3(3) . . . . ?
C16 C9 C10 C11 0.6(3) . . . . ?
Rh C9 C10 C11 -104.1(2) . . . . ?
C16 C9 C10 Rh 104.7(2) . . . . ?
O1 Rh C10 C9 99.79(13) . . . . ?
C14 Rh C10 C9 -65.87(14) . . . . ?
C13 Rh C10 C9 -100.78(14) . . . . ?
N Rh C10 C9 162.96(16) . . . . ?
O1 Rh C10 C11 -139.5(2) . . . . ?
C14 Rh C10 C11 54.9(2) . . . . ?
C13 Rh C10 C11 20.0(2) . . . . ?
C9 Rh C10 C11 120.7(3) . . . . ?
N Rh C10 C11 -76.3(3) . . . . ?
C9 C10 C11 C12 50.6(3) . . . . ?
Rh C10 C11 C12 -31.7(3) . . . . ?
C10 C11 C12 C13 27.9(3) . . . . ?
C11 C12 C13 C14 -92.4(3) . . . . ?
C11 C12 C13 Rh -11.1(3) . . . . ?
O1 Rh C13 C14 -176.95(14) . . . . ?
C10 Rh C13 C14 114.53(14) . . . . ?
C9 Rh C13 C14 77.08(14) . . . . ?
N Rh C13 C14 -87.73(12) . . . . ?
O1 Rh C13 C12 63.8(2) . . . . ?
C10 Rh C13 C12 -4.75(17) . . . . ?
C14 Rh C13 C12 -119.3(2) . . . . ?
C9 Rh C13 C12 -42.19(17) . . . . ?
N Rh C13 C12 152.99(15) . . . . ?
C12 C13 C14 C15 3.5(3) . . . . ?
Rh C13 C14 C15 -101.8(2) . . . . ?
C12 C13 C14 Rh 105.31(18) . . . . ?
O1 Rh C14 C13 175.91(19) . . . . ?
C10 Rh C14 C13 -65.72(14) . . . . ?
C9 Rh C14 C13 -100.46(14) . . . . ?
N Rh C14 C13 97.75(12) . . . . ?
O1 Rh C14 C15 -62.6(3) . . . . ?
C10 Rh C14 C15 55.76(18) . . . . ?
C13 Rh C14 C15 121.5(2) . . . . ?
C9 Rh C14 C15 21.02(17) . . . . ?
N Rh C14 C15 -140.77(16) . . . . ?
C13 C14 C15 C16 46.5(3) . . . . ?
Rh C14 C15 C16 -34.1(2) . . . . ?
C10 C9 C16 C15 -92.7(3) . . . . ?
Rh C9 C16 C15 -12.2(3) . . . . ?
C14 C15 C16 C9 30.4(3) . . . . ?
