#------------------------------------------------------------------------------
#$Date: 2019-11-23 01:26:44 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231757 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/64/4346404.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_4346404
loop_
_publ_author_name
'Wang, Wen-Min'
'Zhang, Hong-Xia'
'Wang, Shi-Yu'
'Shen, Hai-Yun'
'Gao, Hong-Ling'
'Cui, Jian-Zhong'
'Zhao, Bin'
_publ_section_title
;
 Ligand Field Affected Single-Molecule Magnet Behavior of Lanthanide(III)
 Dinuclear Complexes with an 8-Hydroxyquinoline Schiff Base Derivative as
 Bridging Ligand.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10610
_journal_page_last               10622
_journal_paper_doi               10.1021/acs.inorgchem.5b01404
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C52 H24 Er2 F26 N4 O10'
_chemical_formula_weight         1693.19
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 94.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.277(2)
_cell_length_b                   18.986(4)
_cell_length_c                   13.026(3)
_cell_measurement_temperature    113(2)
_cell_volume                     2780.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  ccd
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28781
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  0.7039
_exptl_absorpt_correction_T_min  0.5718
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6618
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0236
_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)+(0.0378P)²+0.3686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                5942
_reflns_number_total             6618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01404_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4346404
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
Er1 Er 0.458072(8) 0.093357(5) 0.469798(7) 0.01143(5) Uani 1 1 d . . .
F1 F 0.78859(17) 0.25893(12) 0.48672(14) 0.0506(6) Uani 1 1 d . . .
F2 F 0.84437(13) 0.23363(10) 0.64265(14) 0.0359(4) Uani 1 1 d . . .
F3 F 0.73513(15) 0.32358(9) 0.60857(18) 0.0469(5) Uani 1 1 d . . .
F4 F 0.49176(15) 0.22093(10) 0.86676(12) 0.0387(4) Uani 1 1 d . . .
F5 F 0.32847(15) 0.21354(11) 0.77140(14) 0.0439(5) Uani 1 1 d . . .
F6 F 0.40622(18) 0.12095(10) 0.84239(13) 0.0424(5) Uani 1 1 d . . .
F8 F 0.54004(17) 0.14430(13) 0.06074(15) 0.0529(9) Uani 0.997(7) 1 d PU A 1
F10 F 0.30368(18) -0.07739(11) 0.13173(16) 0.0468(5) Uani 1 1 d . A .
F11 F 0.22502(16) -0.08181(9) 0.27555(14) 0.0349(4) Uani 1 1 d . A .
F12 F 0.16576(15) -0.00362(11) 0.16474(15) 0.0467(5) Uani 1 1 d . A .
F13 F 0.63070(15) 0.46036(9) 0.40966(16) 0.0400(4) Uani 1 1 d . . .
O1 O 0.45958(15) 0.11798(9) 0.64552(13) 0.0174(3) Uani 1 1 d . . .
O2 O 0.61690(14) 0.17044(9) 0.51541(12) 0.0158(3) Uani 1 1 d . . .
O3 O 0.51701(15) 0.12545(9) 0.30929(12) 0.0171(3) Uani 1 1 d . . .
O4 O 0.33625(14) 0.03489(9) 0.34115(12) 0.0178(3) Uani 1 1 d . . .
O5 O 0.39416(13) -0.01287(8) 0.53974(12) 0.0141(3) Uani 1 1 d . . .
N1 N 0.25623(18) 0.10218(10) 0.51848(15) 0.0141(4) Uani 1 1 d . . .
N2 N 0.36623(18) 0.21822(11) 0.45401(15) 0.0165(4) Uani 1 1 d . . .
C1 C 0.4315(2) 0.18023(14) 0.79712(19) 0.0215(5) Uani 1 1 d . . .
C2 C 0.49703(19) 0.16933(13) 0.70014(17) 0.0154(5) Uani 1 1 d . . .
C3 C 0.5865(2) 0.21669(13) 0.67996(18) 0.0187(5) Uani 1 1 d . . .
H3 H 0.6087 0.2530 0.7279 0.022 Uiso 1 1 calc R . .
C4 C 0.6434(2) 0.21062(12) 0.58918(18) 0.0153(5) Uani 1 1 d . . .
C5 C 0.7534(2) 0.25755(14) 0.5801(2) 0.0208(5) Uani 1 1 d . . .
C6 C 0.5991(2) 0.12228(15) 0.14665(19) 0.0228(5) Uani 1 1 d . . .
C7 C 0.5137(2) 0.09426(12) 0.22405(19) 0.0159(5) Uani 1 1 d . A .
C8 C 0.4411(2) 0.03889(14) 0.19022(19) 0.0213(5) Uani 1 1 d . . .
H8 H 0.4509 0.0171 0.1258 0.026 Uiso 1 1 calc R A .
C9 C 0.3533(2) 0.01540(13) 0.25209(18) 0.0175(5) Uani 1 1 d . A .
C10 C 0.2617(2) -0.03777(15) 0.2051(2) 0.0251(6) Uani 1 1 d . . .
C11 C 0.2096(2) 0.04456(13) 0.56090(17) 0.0153(5) Uani 1 1 d . . .
C12 C 0.28206(19) -0.01725(13) 0.57027(17) 0.0150(5) Uani 1 1 d . . .
C13 C 0.2341(2) -0.07621(13) 0.61275(19) 0.0176(5) Uani 1 1 d . . .
H13 H 0.2793 -0.1184 0.6184 0.021 Uiso 1 1 calc R . .
C14 C 0.1184(2) -0.07492(15) 0.6481(2) 0.0217(5) Uani 1 1 d . . .
H14 H 0.0883 -0.1164 0.6776 0.026 Uiso 1 1 calc R . .
C15 C 0.0491(2) -0.01603(14) 0.6413(2) 0.0225(5) Uani 1 1 d . . .
H15 H -0.0278 -0.0163 0.6664 0.027 Uiso 1 1 calc R . .
C16 C 0.0929(2) 0.04521(13) 0.59654(18) 0.0177(5) Uani 1 1 d . . .
C17 C 0.0284(2) 0.10916(15) 0.5855(2) 0.0220(5) Uani 1 1 d . . .
H17 H -0.0503 0.1116 0.6066 0.026 Uiso 1 1 calc R . .
C18 C 0.0784(2) 0.16739(14) 0.5446(2) 0.0212(5) Uani 1 1 d . . .
H18 H 0.0360 0.2106 0.5385 0.025 Uiso 1 1 calc R . .
C19 C 0.1940(2) 0.16200(13) 0.51194(18) 0.0173(5) Uani 1 1 d . . .
C20 C 0.2583(2) 0.22387(13) 0.47736(18) 0.0171(5) Uani 1 1 d . . .
H20 H 0.2196 0.2683 0.4723 0.021 Uiso 1 1 calc R . .
C21 C 0.4295(2) 0.28236(13) 0.43903(18) 0.0159(5) Uani 1 1 d . . .
C22 C 0.4242(2) 0.33765(13) 0.5102(2) 0.0204(5) Uani 1 1 d . . .
H22 H 0.3741 0.3338 0.5653 0.025 Uiso 1 1 calc R . .
C23 C 0.4918(3) 0.39782(14) 0.5003(2) 0.0260(6) Uani 1 1 d . . .
H23 H 0.4893 0.4354 0.5483 0.031 Uiso 1 1 calc R . .
C24 C 0.5629(3) 0.40186(13) 0.4191(2) 0.0254(6) Uani 1 1 d . . .
C25 C 0.5704(2) 0.34863(14) 0.3482(2) 0.0238(5) Uani 1 1 d . . .
H25 H 0.6198 0.3534 0.2928 0.029 Uiso 1 1 calc R . .
C26 C 0.5041(2) 0.28766(14) 0.3594(2) 0.0208(5) Uani 1 1 d . . .
H26 H 0.5099 0.2497 0.3126 0.025 Uiso 1 1 calc R . .
F7 F 0.66317(17) 0.17669(11) 0.18358(14) 0.0439(5) Uani 1 1 d . A .
F9 F 0.6742(2) 0.07342(11) 0.12115(19) 0.0598(7) Uani 1 1 d . A .
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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 Er1 O3 82.26(6) 3_656 .
O5 Er1 O1 103.79(6) 3_656 .
O3 Er1 O1 148.06(6) . .
O5 Er1 O5 72.06(6) 3_656 .
O3 Er1 O5 133.77(6) . .
O1 Er1 O5 76.76(6) . .
O5 Er1 O2 83.39(6) 3_656 .
O3 Er1 O2 78.41(6) . .
O1 Er1 O2 71.34(6) . .
O5 Er1 O2 133.34(6) . .
O5 Er1 O4 91.95(6) 3_656 .
O3 Er1 O4 71.08(6) . .
O1 Er1 O4 138.58(6) . .
O5 Er1 O4 72.09(6) . .
O2 Er1 O4 149.49(6) . .
O5 Er1 N1 140.46(6) 3_656 .
O3 Er1 N1 123.97(7) . .
O1 Er1 N1 70.40(7) . .
O5 Er1 N1 68.54(6) . .
O2 Er1 N1 127.22(6) . .
O4 Er1 N1 73.16(6) . .
O5 Er1 N2 154.48(6) 3_656 .
O3 Er1 N2 80.14(6) . .
O1 Er1 N2 82.37(6) . .
O5 Er1 N2 133.17(6) . .
O2 Er1 N2 75.09(6) . .
O4 Er1 N2 99.61(6) . .
N1 Er1 N2 65.04(6) . .
O5 Er1 Er1 36.73(4) 3_656 3_656
O3 Er1 Er1 110.67(4) . 3_656
O1 Er1 Er1 90.05(5) . 3_656
O5 Er1 Er1 35.33(4) . 3_656
O2 Er1 Er1 111.19(4) . 3_656
O4 Er1 Er1 80.06(5) . 3_656
N1 Er1 Er1 103.81(5) . 3_656
N2 Er1 Er1 168.12(4) . 3_656
C2 O1 Er1 133.24(16) . .
C4 O2 Er1 135.11(15) . .
C7 O3 Er1 132.89(16) . .
C9 O4 Er1 132.62(15) . .
C12 O5 Er1 132.76(14) . 3_656
C12 O5 Er1 119.14(13) . .
Er1 O5 Er1 107.94(6) 3_656 .
C19 N1 C11 119.7(2) . .
C19 N1 Er1 122.95(16) . .
C11 N1 Er1 117.13(15) . .
C20 N2 C21 117.0(2) . .
C20 N2 Er1 116.06(16) . .
C21 N2 Er1 126.08(14) . .
F6 C1 F4 107.9(2) . .
F6 C1 F5 107.6(2) . .
F4 C1 F5 106.4(2) . .
F6 C1 C2 113.1(2) . .
F4 C1 C2 112.8(2) . .
F5 C1 C2 108.8(2) . .
O1 C2 C3 127.5(2) . .
O1 C2 C1 114.2(2) . .
C3 C2 C1 118.2(2) . .
C2 C3 C4 119.7(2) . .
O2 C4 C3 127.4(2) . .
O2 C4 C5 116.3(2) . .
C3 C4 C5 116.3(2) . .
F1 C5 F3 107.8(2) . .
F1 C5 F2 107.4(2) . .
F3 C5 F2 106.2(2) . .
F1 C5 C4 112.8(2) . .
F3 C5 C4 112.5(2) . .
F2 C5 C4 110.0(2) . .
F9 C6 F8 107.5(2) . .
F9 C6 F7 107.3(2) . .
F8 C6 F7 106.5(2) . .
F9 C6 C7 111.6(2) . .
F8 C6 C7 111.3(2) . .
F7 C6 C7 112.4(2) . .
O3 C7 C8 128.0(2) . .
O3 C7 C6 116.0(2) . .
C8 C7 C6 116.0(2) . .
C7 C8 C9 119.1(2) . .
O4 C9 C8 127.5(2) . .
O4 C9 C10 114.7(2) . .
C8 C9 C10 117.7(2) . .
F11 C10 F10 106.6(2) . .
F11 C10 F12 106.9(2) . .
F10 C10 F12 108.3(2) . .
F11 C10 C9 111.9(2) . .
F10 C10 C9 113.1(2) . .
F12 C10 C9 109.7(2) . .
N1 C11 C16 121.6(2) . .
N1 C11 C12 117.5(2) . .
C16 C11 C12 120.9(2) . .
O5 C12 C13 124.8(2) . .
O5 C12 C11 117.7(2) . .
C13 C12 C11 117.5(2) . .
C12 C13 C14 121.1(2) . .
C15 C14 C13 122.1(2) . .
C14 C15 C16 119.1(2) . .
C15 C16 C17 123.8(2) . .
C15 C16 C11 119.3(2) . .
C17 C16 C11 116.9(2) . .
C18 C17 C16 120.5(2) . .
C17 C18 C19 118.6(2) . .
N1 C19 C18 122.5(2) . .
N1 C19 C20 115.5(2) . .
C18 C19 C20 121.7(2) . .
N2 C20 C19 120.4(2) . .
C26 C21 C22 119.9(2) . .
C26 C21 N2 120.0(2) . .
C22 C21 N2 119.9(2) . .
C23 C22 C21 120.2(2) . .
C24 C23 C22 118.3(3) . .
F13 C24 C25 118.4(3) . .
F13 C24 C23 118.6(3) . .
C25 C24 C23 122.9(2) . .
C24 C25 C26 118.7(3) . .
C21 C26 C25 120.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O5 2.2715(16) 3_656
Er1 O3 2.3235(17) .
Er1 O1 2.3350(17) .
Er1 O5 2.3491(16) .
Er1 O2 2.3535(17) .
Er1 O4 2.3607(17) .
Er1 N1 2.415(2) .
Er1 N2 2.589(2) .
Er1 Er1 3.7370(7) 3_656
F1 C5 1.309(3) .
F2 C5 1.339(3) .
F3 C5 1.328(3) .
F4 C1 1.337(3) .
F5 C1 1.343(3) .
F6 C1 1.312(3) .
F8 C6 1.325(3) .
F10 C10 1.332(3) .
F11 C10 1.331(3) .
F12 C10 1.334(3) .
F13 C24 1.359(3) .
O1 C2 1.260(3) .
O2 C4 1.245(3) .
O3 C7 1.256(3) .
O4 C9 1.247(3) .
O5 C12 1.357(3) .
O5 Er1 2.2715(16) 3_656
N1 C19 1.334(3) .
N1 C11 1.350(3) .
N2 C20 1.282(3) .
N2 C21 1.432(3) .
C1 C2 1.526(3) .
C2 C3 1.392(3) .
C3 C4 1.393(3) .
C4 C5 1.539(3) .
C6 F9 1.316(3) .
C6 F7 1.329(3) .
C6 C7 1.541(3) .
C7 C8 1.383(3) .
C8 C9 1.397(3) .
C9 C10 1.537(3) .
C11 C16 1.429(3) .
C11 C12 1.430(3) .
C12 C13 1.378(3) .
C13 C14 1.417(3) .
C14 C15 1.363(4) .
C15 C16 1.407(4) .
C16 C17 1.417(4) .
C17 C18 1.367(4) .
C18 C19 1.406(3) .
C19 C20 1.469(3) .
C21 C26 1.388(3) .
C21 C22 1.405(3) .
C22 C23 1.385(4) .
C23 C24 1.378(4) .
C24 C25 1.376(4) .
C25 C26 1.392(4) .
