#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/58/7115845.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_7115845
loop_
_publ_author_name
'Julie Jung'
'Francois Le Natur'
'Olivier Cador'
'Fabrice Pointillart'
'Guillaume Calvez'
'Carole Daiguebonne'
'Olivier Guillou'
'Thierry Guizouarn'
'Boris Le Guennic'
'Kevin Bernot'
_publ_section_title
;
 Experimental and theoretical evidence that electrostatics governs
 easy-axis orientation in DyIII-based molecular chains
;
_journal_name_full               Chem.Commun.
_journal_page_first              13346
_journal_paper_doi               10.1039/C4cc05062B
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C23 H21 Dy O8'
_chemical_formula_sum            'C23 H21 Dy O8'
_chemical_formula_weight         587.5
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.430(2)
_cell_angle_beta                 104.581(3)
_cell_angle_gamma                97.247(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6458(2)
_cell_length_b                   10.0989(3)
_cell_length_c                   12.4871(4)
_cell_measurement_reflns_used    12026
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1157.65(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15495
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'N.W. Alcock (1970). Cryst. Computing, p271'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             578.00
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.775
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0377
_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)+(0.0692P)²+2.0398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                4665
_reflns_number_total             5308
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4cc05062b2.cif
_cod_data_source_block           import
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C23 H21 Dy1 O8'
_cod_database_code               7115845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Dy01 Dy 0.75213(2) 0.48209(2) 0.010864(18) 0.04035(10) Uani 1 1 d .
O2 O 0.8729(3) 0.4358(4) -0.1186(3) 0.0411(7) Uani 1 1 d .
O3 O 0.8557(3) 0.2768(4) 0.0472(3) 0.0425(7) Uani 1 1 d D
O4 O 0.9299(3) 0.5463(4) 0.1770(3) 0.0469(8) Uani 1 1 d .
O5 O 0.6290(4) 0.6125(4) 0.0959(3) 0.0500(9) Uani 1 1 d .
O6 O 0.8605(3) 0.7038(3) -0.0248(3) 0.0417(7) Uani 1 1 d .
O7 O 0.6487(3) 0.3497(4) 0.1349(3) 0.0451(8) Uani 1 1 d D
O8 O 0.5751(3) 0.3234(3) -0.1101(3) 0.0412(7) Uani 1 1 d .
O1 O 0.6413(3) 0.6188(3) -0.1308(3) 0.0398(7) Uani 1 1 d .
C010 C 0.5598(4) 0.6886(4) 0.1373(3) 0.0330(8) Uani 1 1 d .
C011 C 0.9344(4) 0.4348(4) -0.1948(3) 0.0313(8) Uani 1 1 d .
C012 C 0.6415(5) 0.8038(5) 0.2248(4) 0.0379(9) Uani 1 1 d .
C013 C 0.8453(5) 0.4085(4) -0.3143(3) 0.0340(8) Uani 1 1 d .
C014 C 0.7594(5) 0.8193(5) -0.1771(4) 0.0383(9) Uani 1 1 d .
C015 C 0.6139(6) 0.3713(7) -0.4491(5) 0.0615(15) Uani 1 1 d .
H015 H 0.5133 0.3609 -0.4655 0.074 Uiso 1 1 calc R
C016 C 0.5691(5) 0.8894(5) 0.2753(4) 0.0458(11) Uani 1 1 d .
H016 H 0.4682 0.8763 0.2540 0.055 Uiso 1 1 calc R
C017 C 0.6431(7) 0.9941(6) 0.3567(5) 0.0575(14) Uani 1 1 d .
H017 H 0.5923 1.0502 0.3901 0.069 Uiso 1 1 calc R
C018 C 0.6955(5) 0.3918(5) -0.3389(4) 0.0447(11) Uani 1 1 d .
H018 H 0.6499 0.3943 -0.2816 0.054 Uiso 1 1 calc R
C019 C 0.6687(7) 0.2110(6) 0.1319(6) 0.0585(14) Uani 1 1 d .
H01A H 0.6078 0.1586 0.0633 0.070 Uiso 1 1 calc R
H01B H 0.6445 0.1732 0.1946 0.070 Uiso 1 1 calc R
C020 C 0.8289(6) 0.2106(6) 0.1382(5) 0.0556(14) Uani 1 1 d .
H02A H 0.8895 0.2584 0.2088 0.067 Uiso 1 1 calc R
H02B H 0.8494 0.1190 0.1312 0.067 Uiso 1 1 calc R
C021 C 0.6802(8) 0.3663(7) -0.5346(5) 0.0729(19) Uani 1 1 d .
H021 H 0.6250 0.3553 -0.6084 0.088 Uiso 1 1 calc R
C022 C 0.7005(6) 0.7928(6) -0.2912(5) 0.0553(13) Uani 1 1 d .
H022 H 0.6556 0.7063 -0.3236 0.066 Uiso 1 1 calc R
C023 C 0.7917(6) 0.8292(8) 0.2558(6) 0.074(2) Uani 1 1 d .
H023 H 0.8439 0.7754 0.2215 0.089 Uiso 1 1 calc R
C024 C 0.9109(6) 0.3968(7) -0.3993(5) 0.0601(15) Uani 1 1 d .
H024 H 1.0111 0.4017 -0.3828 0.072 Uiso 1 1 calc R
C025 C 0.8243(7) 0.9494(5) -0.1305(5) 0.0545(13) Uani 1 1 d .
H025 H 0.8663 0.9684 -0.0540 0.065 Uiso 1 1 calc R
C026 C 0.7080(8) 0.8934(7) -0.3571(6) 0.0671(17) Uani 1 1 d .
H026 H 0.6707 0.8743 -0.4341 0.081 Uiso 1 1 calc R
C027 C 0.7921(8) 1.0153(7) 0.3885(6) 0.0700(18) Uani 1 1 d .
H027 H 0.8427 1.0847 0.4443 0.084 Uiso 1 1 calc R
C028 C 0.7526(5) 0.7085(5) -0.1070(4) 0.0372(9) Uani 1 1 d .
C029 C 0.7711(7) 1.0235(6) -0.3088(6) 0.0634(15) Uani 1 1 d .
H029 H 0.7750 1.0921 -0.3532 0.076 Uiso 1 1 calc R
C030 C 0.8297(9) 0.3778(9) -0.5097(5) 0.080(2) Uani 1 1 d .
H030 H 0.8755 0.3728 -0.5668 0.096 Uiso 1 1 calc R
C031 C 0.8641(7) 0.9345(10) 0.3378(7) 0.091(3) Uani 1 1 d .
H031 H 0.9650 0.9500 0.3584 0.109 Uiso 1 1 calc R
C032 C 0.8271(8) 1.0499(6) -0.1963(7) 0.0681(17) Uani 1 1 d .
H032 H 0.8678 1.1375 -0.1637 0.082 Uiso 1 1 calc R
H88 H 0.940(4) 0.270(9) 0.038(7) 0.102 Uiso 1 1 d D
H89 H 0.562(4) 0.356(9) 0.140(7) 0.102 Uiso 1 1 d 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'
Dy Dy -0.1892 4.4098 '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
O5 Dy01 O2 152.87(14) . .
O5 Dy01 O8 104.41(12) . .
O2 Dy01 O8 81.51(12) . .
O5 Dy01 O4 82.58(13) . .
O2 Dy01 O4 105.20(12) . .
O8 Dy01 O4 151.07(14) . .
O5 Dy01 O3 135.18(14) . .
O2 Dy01 O3 71.71(12) . .
O8 Dy01 O3 79.42(12) . .
O4 Dy01 O3 76.30(13) . .
O5 Dy01 O7 71.95(14) . .
O2 Dy01 O7 134.60(13) . .
O8 Dy01 O7 76.20(13) . .
O4 Dy01 O7 79.59(12) . .
O3 Dy01 O7 65.66(11) . .
O5 Dy01 O1 74.96(14) . .
O2 Dy01 O1 80.50(12) . .
O8 Dy01 O1 78.54(12) . .
O4 Dy01 O1 130.04(13) . .
O3 Dy01 O1 146.64(12) . .
O7 Dy01 O1 131.21(11) . .
O5 Dy01 O6 81.56(13) . .
O2 Dy01 O6 74.47(12) . .
O8 Dy01 O6 128.41(12) . .
O4 Dy01 O6 80.08(12) . .
O3 Dy01 O6 131.35(11) . .
O7 Dy01 O6 148.33(12) . .
O1 Dy01 O6 53.13(10) . .
O5 Dy01 C028 78.22(14) . .
O2 Dy01 C028 74.66(13) . .
O8 Dy01 C028 103.12(13) . .
O4 Dy01 C028 105.79(14) . .
O3 Dy01 C028 145.50(12) . .
O7 Dy01 C028 148.78(12) . .
O1 Dy01 C028 26.50(11) . .
O6 Dy01 C028 26.69(11) . .
C011 O2 Dy01 167.7(3) . .
C020 O3 Dy01 118.2(3) . .
C011 O4 Dy01 129.6(3) 2_765 .
C010 O5 Dy01 176.2(4) . .
C028 O6 Dy01 92.5(3) . .
C019 O7 Dy01 116.9(3) . .
C010 O8 Dy01 132.2(3) 2_665 .
C028 O1 Dy01 93.4(3) . .
O5 C010 O8 123.8(4) . 2_665
O5 C010 C012 118.9(4) . .
O8 C010 C012 117.3(4) 2_665 .
O2 C011 O4 122.9(4) . 2_765
O2 C011 C013 119.7(4) . .
O4 C011 C013 117.4(4) 2_765 .
C016 C012 C023 117.7(5) . .
C016 C012 C010 121.0(4) . .
C023 C012 C010 121.2(5) . .
C024 C013 C018 119.5(4) . .
C024 C013 C011 120.6(4) . .
C018 C013 C011 119.9(4) . .
C022 C014 C025 118.8(5) . .
C022 C014 C028 119.7(4) . .
C025 C014 C028 121.5(5) . .
C018 C015 C021 120.6(6) . .
C017 C016 C012 121.4(5) . .
C016 C017 C027 120.0(6) . .
C015 C018 C013 119.8(5) . .
O7 C019 C020 105.7(5) . .
O3 C020 C019 106.1(4) . .
C015 C021 C030 119.4(6) . .
C026 C022 C014 120.4(5) . .
C031 C023 C012 120.0(6) . .
C013 C024 C030 120.8(6) . .
C032 C025 C014 120.4(6) . .
C022 C026 C029 120.0(6) . .
C031 C027 C017 119.3(6) . .
O1 C028 O6 120.7(4) . .
O1 C028 C014 119.9(4) . .
O6 C028 C014 119.3(4) . .
O1 C028 Dy01 60.1(2) . .
O6 C028 Dy01 60.9(2) . .
C014 C028 Dy01 174.0(3) . .
C032 C029 C026 119.5(6) . .
C024 C030 C021 119.8(6) . .
C027 C031 C023 121.6(6) . .
C029 C032 C025 120.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy01 O5 2.244(3) .
Dy01 O2 2.265(3) .
Dy01 O8 2.306(3) .
Dy01 O4 2.310(3) .
Dy01 O3 2.444(3) .
Dy01 O7 2.452(3) .
Dy01 O1 2.461(3) .
Dy01 O6 2.477(3) .
Dy01 C028 2.834(5) .
O2 C011 1.242(5) .
O3 C020 1.432(6) .
O4 C011 1.258(5) 2_765
O5 C010 1.238(6) .
O6 C028 1.274(6) .
O7 C019 1.437(7) .
O8 C010 1.246(5) 2_665
O1 C028 1.267(5) .
C010 O8 1.246(5) 2_665
C010 C012 1.504(6) .
C011 O4 1.258(5) 2_765
C011 C013 1.502(5) .
C012 C016 1.380(7) .
C012 C023 1.386(7) .
C013 C024 1.369(7) .
C013 C018 1.384(6) .
C014 C022 1.380(7) .
C014 C025 1.386(7) .
C014 C028 1.490(7) .
C015 C018 1.384(7) .
C015 C021 1.375(10) .
C016 C017 1.379(7) .
C017 C027 1.374(9) .
C019 C020 1.528(8) .
C021 C030 1.384(11) .
C022 C026 1.372(9) .
C023 C031 1.383(9) .
C024 C030 1.385(8) .
C025 C032 1.367(9) .
C026 C029 1.387(9) .
C027 C031 1.347(11) .
C029 C032 1.360(10) .
