#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/01/7050195.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_7050195
loop_
_publ_author_name
'Bickley, Jamie'
'Bonar-Law, Richard'
'McGrath, Thomas'
'Singh, Nirmal'
'Steiner, Alexander'
_publ_section_title
;
 Dirhodium (ii) carboxylate complexes as building blocks. cis-Chelating
 dicarboxylic acids designed to bridge the dinuclear coreElectronic
 supplementary information (ESI) available: Tables S1 and S2. See
 http://www.rsc.org/suppdata/nj/b3/b310008a/
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              425
_journal_paper_doi               10.1039/b310008a
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C18 H26 O6'
_chemical_formula_weight         338.39
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.33(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.461(3)
_cell_length_b                   5.7894(7)
_cell_length_c                   32.412(6)
_cell_measurement_temperature    213(2)
_cell_volume                     3641.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            10575
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0578P)²+5.1491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                1698
_reflns_number_total             2273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310008a.txt
_cod_data_source_block           tmcg10
_cod_original_cell_volume        3641.3(10)
_cod_database_code               7050195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.9623(2) -0.2465(6) 0.52887(9) 0.0469(8) Uani 1 1 d . . .
C2 C 0.92388(17) -0.0602(6) 0.54964(11) 0.0535(9) Uani 1 1 d . . .
H2A H 0.8959 0.0275 0.5286 0.064 Uiso 1 1 calc R . .
H2B H 0.8926 -0.1310 0.5683 0.064 Uiso 1 1 calc R . .
C3 C 0.93819(15) 0.2341(5) 0.60018(8) 0.0365(7) Uani 1 1 d . . .
C4 C 0.97892(15) 0.3147(5) 0.63435(8) 0.0347(7) Uani 1 1 d . . .
C5 C 0.94487(16) 0.4559(5) 0.66094(8) 0.0367(7) Uani 1 1 d . . .
H5 H 0.9716 0.5166 0.6838 0.044 Uiso 1 1 calc R . .
C6 C 0.87535(15) 0.5169(4) 0.65731(8) 0.0335(7) Uani 1 1 d . . .
C7 C 0.83749(16) 0.4255(5) 0.62265(9) 0.0365(7) Uani 1 1 d . . .
C8 C 0.86952(16) 0.2930(5) 0.59424(9) 0.0403(8) Uani 1 1 d . . .
H8 H 0.8438 0.2418 0.5703 0.048 Uiso 1 1 calc R . .
C9 C 1.05549(15) 0.2508(5) 0.64248(9) 0.0402(7) Uani 1 1 d . . .
C10 C 1.06363(19) -0.0122(6) 0.64649(11) 0.0568(9) Uani 1 1 d . . .
H10A H 1.1121 -0.0505 0.6515 0.068 Uiso 1 1 calc R . .
H10B H 1.0452 -0.0856 0.6211 0.068 Uiso 1 1 calc R . .
H10C H 1.0387 -0.0667 0.6694 0.068 Uiso 1 1 calc R . .
C11 C 1.09692(17) 0.3395(6) 0.60707(11) 0.0532(9) Uani 1 1 d . . .
H11A H 1.1451 0.2983 0.6126 0.064 Uiso 1 1 calc R . .
H11B H 1.0927 0.5061 0.6051 0.064 Uiso 1 1 calc R . .
H11C H 1.0792 0.2700 0.5812 0.064 Uiso 1 1 calc R . .
C12 C 1.08697(19) 0.3552(7) 0.68282(11) 0.0618(10) Uani 1 1 d . . .
H12A H 1.1352 0.3121 0.6868 0.074 Uiso 1 1 calc R . .
H12B H 1.0626 0.2978 0.7058 0.074 Uiso 1 1 calc R . .
H12C H 1.0831 0.5222 0.6815 0.074 Uiso 1 1 calc R . .
C13 C 0.84256(17) 0.6667(5) 0.68984(9) 0.0405(8) Uani 1 1 d . . .
C14 C 0.8963(2) 0.7578(7) 0.72257(10) 0.0642(10) Uani 1 1 d . . .
H14A H 0.8738 0.8510 0.7424 0.077 Uiso 1 1 calc R . .
H14B H 0.9297 0.8515 0.7094 0.077 Uiso 1 1 calc R . .
H14C H 0.9196 0.6289 0.7367 0.077 Uiso 1 1 calc R . .
C15 C 0.8068(2) 0.8779(5) 0.66950(11) 0.0588(10) Uani 1 1 d . . .
H15A H 0.7863 0.9694 0.6904 0.071 Uiso 1 1 calc R . .
H15B H 0.7711 0.8274 0.6490 0.071 Uiso 1 1 calc R . .
H15C H 0.8403 0.9706 0.6563 0.071 Uiso 1 1 calc R . .
C16 C 0.7910(2) 0.5205(6) 0.71213(11) 0.0626(10) Uani 1 1 d . . .
H16A H 0.7702 0.6148 0.7325 0.075 Uiso 1 1 calc R . .
H16B H 0.8149 0.3913 0.7258 0.075 Uiso 1 1 calc R . .
H16C H 0.7555 0.4631 0.6921 0.075 Uiso 1 1 calc R . .
C17 C 0.72884(17) 0.3982(6) 0.58252(10) 0.0529(9) Uani 1 1 d . . .
H17A H 0.6798 0.3951 0.5874 0.063 Uiso 1 1 calc R . .
H17B H 0.7425 0.2412 0.5753 0.063 Uiso 1 1 calc R . .
C18 C 0.73936(17) 0.5564(7) 0.54696(10) 0.0516(9) Uani 1 1 d . . .
O1 O 0.96876(11) 0.0910(4) 0.57221(6) 0.0473(6) Uani 1 1 d . . .
O2 O 1.02426(14) -0.2638(4) 0.53044(7) 0.0586(7) Uani 1 1 d . . .
O3 O 0.91882(13) -0.3826(4) 0.50792(8) 0.0668(8) Uani 1 1 d . . .
H3O H 0.9404 -0.4792 0.4951 0.100 Uiso 1 1 calc R . .
O4 O 0.76718(11) 0.4669(4) 0.61916(6) 0.0475(6) Uani 1 1 d . . .
O5 O 0.71683(16) 0.4777(5) 0.51160(8) 0.0780(9) Uani 1 1 d . . .
H5O H 0.7227 0.5757 0.4935 0.117 Uiso 1 1 calc R . .
O6 O 0.76511(13) 0.7501(5) 0.55222(7) 0.0673(7) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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
O2 C1 O3 125.3(3) . . ?
O2 C1 C2 124.8(3) . . ?
O3 C1 C2 109.9(3) . . ?
O1 C2 C1 111.8(3) . . ?
C8 C3 C4 121.0(3) . . ?
C8 C3 O1 120.9(3) . . ?
C4 C3 O1 118.1(3) . . ?
C5 C4 C3 114.8(3) . . ?
C5 C4 C9 122.4(3) . . ?
C3 C4 C9 122.8(2) . . ?
C4 C5 C6 126.9(3) . . ?
C5 C6 C7 114.9(3) . . ?
C5 C6 C13 122.3(3) . . ?
C7 C6 C13 122.8(3) . . ?
C8 C7 O4 122.3(3) . . ?
C8 C7 C6 120.5(3) . . ?
O4 C7 C6 117.2(2) . . ?
C3 C8 C7 121.7(3) . . ?
C12 C9 C10 106.7(3) . . ?
C12 C9 C4 111.9(2) . . ?
C10 C9 C4 110.2(3) . . ?
C12 C9 C11 107.9(3) . . ?
C10 C9 C11 109.7(3) . . ?
C4 C9 C11 110.3(2) . . ?
C14 C13 C15 106.8(3) . . ?
C14 C13 C16 107.5(3) . . ?
C15 C13 C16 110.6(3) . . ?
C14 C13 C6 111.9(3) . . ?
C15 C13 C6 110.7(2) . . ?
C16 C13 C6 109.3(2) . . ?
O4 C17 C18 112.4(3) . . ?
O6 C18 O5 123.7(3) . . ?
O6 C18 C17 121.8(3) . . ?
O5 C18 C17 114.4(3) . . ?
C3 O1 C2 115.5(2) . . ?
C7 O4 C17 118.4(2) . . ?
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 O2 1.207(4) . ?
C1 O3 1.308(4) . ?
C1 C2 1.501(4) . ?
C2 O1 1.403(4) . ?
C3 C8 1.379(4) . ?
C3 C4 1.393(4) . ?
C3 O1 1.394(3) . ?
C4 C5 1.392(4) . ?
C4 C9 1.538(4) . ?
C5 C6 1.394(4) . ?
C6 C7 1.400(4) . ?
C6 C13 1.540(4) . ?
C7 C8 1.383(4) . ?
C7 O4 1.385(4) . ?
C9 C12 1.526(4) . ?
C9 C10 1.535(4) . ?
C9 C11 1.540(5) . ?
C13 C14 1.526(5) . ?
C13 C15 1.531(4) . ?
C13 C16 1.534(5) . ?
C17 O4 1.412(4) . ?
C17 C18 1.498(5) . ?
C18 O6 1.234(4) . ?
C18 O5 1.280(4) . ?
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
O3 H3O O3 0.83 2.86 3.513(5) 136.7 5_746
O3 H3O O2 0.83 1.86 2.678(3) 168.7 5_746
O5 H5O O6 0.83 1.82 2.645(4) 170.4 7_666
O3 H3O O2 0.83 1.86 2.678(3) 168.7 5_746
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141952
