#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:19:20 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/78/4347850.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_4347850
loop_
_publ_author_name
'Suffren, Yan'
'Golesorkhi, Bahman'
'Zare, Davood'
'Guénée, Laure'
'Nozary, Homayoun'
'Eliseeva, Svetlana V.'
'Petoud, Stéphane'
'Hauser, Andreas'
'Piguet, Claude'
_publ_section_title
;
 Taming Lanthanide-Centered Upconversion at the Molecular Level.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9964
_journal_page_last               9972
_journal_paper_doi               10.1021/acs.inorgchem.6b00700
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C32 H22 Er F6 N6 O6 S2, C F3 O3 S, 1.5(C3 H5 N)'
_chemical_formula_sum            'C37.5 H29.5 Er F9 N7.5 O9 S3'
_chemical_formula_weight         1163.63
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5807(2)
_cell_length_b                   14.2430(3)
_cell_length_c                   27.0122(5)
_cell_measurement_reflns_used    5358
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      73.1700
_cell_measurement_theta_min      3.4660
_cell_volume                     4455.50(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  SHELX_Acta
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10914
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.51
_diffrn_reflns_theta_min         3.27
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.702
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.3178
_exptl_crystal_size_mid          0.2762
_exptl_crystal_size_min          0.0623
_platon_squeeze_details
;
;
_refine_diff_density_max         0.625
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0378
_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)+(0.0550P)²+3.5390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                3854
_reflns_number_total             4476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00700_si_002.cif
_cod_data_source_block           ErTerpy
_cod_original_cell_volume        4455.52(14)
_cod_original_formula_sum        'C37.50 H29.50 Er F9 N7.50 O9 S3'
_cod_database_code               4347850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'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
Er1 Er 0.0000 0.5000 0.733990(8) 0.02189(10) Uani 1 2 d S
S1 S 0.25994(6) 0.42982(5) 0.79797(3) 0.03045(17) Uani 1 1 d .
F1 F 0.1578(3) 0.3982(2) 0.88242(9) 0.0662(7) Uani 1 1 d .
F2 F 0.3416(3) 0.3886(2) 0.88478(11) 0.0782(9) Uani 1 1 d .
F3 F 0.2583(3) 0.52403(18) 0.88129(10) 0.0645(8) Uani 1 1 d .
O1 O 0.1539(2) 0.48002(16) 0.78456(9) 0.0329(5) Uani 1 1 d .
O2 O 0.2565(2) 0.33148(15) 0.78731(9) 0.0382(5) Uani 1 1 d .
O3 O 0.3628(2) 0.47977(19) 0.78560(13) 0.0509(7) Uani 1 1 d .
N1 N -0.0340(2) 0.34121(19) 0.77236(9) 0.0290(5) Uani 1 1 d .
N2 N 0.0840(2) 0.36570(16) 0.68823(9) 0.0250(5) Uani 1 1 d .
N3 N 0.1449(2) 0.54271(18) 0.67030(9) 0.0272(5) Uani 1 1 d .
C1 C -0.0759(3) 0.3317(2) 0.81842(12) 0.0380(7) Uani 1 1 d .
H1 H -0.1049 0.3860 0.8346 0.046 Uiso 1 1 calc R
C2 C -0.0793(3) 0.2471(3) 0.84377(13) 0.0415(8) Uani 1 1 d .
H2 H -0.1098 0.2437 0.8764 0.050 Uiso 1 1 calc R
C3 C -0.0373(3) 0.1680(3) 0.82050(13) 0.0398(8) Uani 1 1 d .
H3 H -0.0390 0.1088 0.8368 0.048 Uiso 1 1 calc R
C4 C 0.0073(3) 0.1757(3) 0.77331(13) 0.0327(7) Uani 1 1 d .
H4 H 0.0373 0.1223 0.7567 0.039 Uiso 1 1 calc R
C5 C 0.0075(2) 0.2633(2) 0.75053(13) 0.0274(6) Uani 1 1 d .
C6 C 0.0553(3) 0.2764(2) 0.70028(11) 0.0266(6) Uani 1 1 d .
C7 C 0.0680(3) 0.2028(2) 0.66701(12) 0.0360(7) Uani 1 1 d .
H7 H 0.0483 0.1405 0.6763 0.043 Uiso 1 1 calc R
C8 C 0.1097(3) 0.2218(2) 0.62022(13) 0.0413(8) Uani 1 1 d .
H8 H 0.1145 0.1731 0.5963 0.050 Uiso 1 1 calc R
C9 C 0.1444(3) 0.3118(2) 0.60826(12) 0.0358(7) Uani 1 1 d .
H9 H 0.1754 0.3256 0.5765 0.043 Uiso 1 1 calc R
C10 C 0.1329(3) 0.3818(2) 0.64384(11) 0.0269(6) Uani 1 1 d .
C11 C 0.1781(3) 0.4781(2) 0.63635(11) 0.0267(6) Uani 1 1 d .
C12 C 0.2556(4) 0.4984(2) 0.59876(15) 0.0410(8) Uani 1 1 d .
H12 H 0.2768 0.4516 0.5754 0.049 Uiso 1 1 calc R
C13 C 0.3017(3) 0.5880(3) 0.59578(14) 0.0461(9) Uani 1 1 d .
H13 H 0.3542 0.6038 0.5701 0.055 Uiso 1 1 calc R
C14 C 0.2704(3) 0.6534(2) 0.63047(14) 0.0410(8) Uani 1 1 d .
H14 H 0.3018 0.7150 0.6294 0.049 Uiso 1 1 calc R
C15 C 0.1927(3) 0.6287(2) 0.66693(13) 0.0335(7) Uani 1 1 d .
H15 H 0.1718 0.6746 0.6908 0.040 Uiso 1 1 calc R
C16 C 0.2537(4) 0.4356(3) 0.86551(14) 0.0451(9) Uani 1 1 d .
S2 S 0.40161(12) 0.31120(10) 0.5000 0.0403(3) Uani 1 2 d S
F4 F 0.3509(6) 0.1512(3) 0.46017(14) 0.164(3) Uani 1 1 d .
F5 F 0.5056(10) 0.1533(6) 0.5000 0.213(6) Uani 1 2 d S
O4 O 0.2806(4) 0.3328(5) 0.5000 0.0787(16) Uani 1 2 d S
O5 O 0.4547(3) 0.3379(2) 0.45469(10) 0.0639(9) Uani 1 1 d .
C17 C 0.4026(12) 0.1849(6) 0.5000 0.096(3) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O1 Er1 O1 105.76(12) . 2_565
O1 Er1 N2 135.03(9) . 2_565
O1 Er1 N2 83.97(8) 2_565 2_565
O1 Er1 N2 83.97(8) . .
O1 Er1 N2 135.04(8) 2_565 .
N2 Er1 N2 120.12(11) 2_565 .
O1 Er1 N3 157.06(8) . 2_565
O1 Er1 N3 85.22(9) 2_565 2_565
N2 Er1 N3 65.00(8) 2_565 2_565
N2 Er1 N3 74.33(8) . 2_565
O1 Er1 N3 85.22(9) . .
O1 Er1 N3 157.06(8) 2_565 .
N2 Er1 N3 74.33(8) 2_565 .
N2 Er1 N3 65.00(8) . .
N3 Er1 N3 92.10(12) 2_565 .
O1 Er1 N1 76.22(9) . .
O1 Er1 N1 75.03(9) 2_565 .
N2 Er1 N1 146.89(9) 2_565 .
N2 Er1 N1 64.73(8) . .
N3 Er1 N1 87.68(9) 2_565 .
N3 Er1 N1 127.71(8) . .
O1 Er1 N1 75.03(9) . 2_565
O1 Er1 N1 76.22(9) 2_565 2_565
N2 Er1 N1 64.73(8) 2_565 2_565
N2 Er1 N1 146.89(9) . 2_565
N3 Er1 N1 127.71(8) 2_565 2_565
N3 Er1 N1 87.68(9) . 2_565
N1 Er1 N1 131.41(12) . 2_565
O3 S1 O2 117.68(16) . .
O3 S1 O1 113.46(16) . .
O2 S1 O1 113.83(14) . .
O3 S1 C16 104.1(2) . .
O2 S1 C16 104.14(16) . .
O1 S1 C16 101.02(16) . .
S1 O1 Er1 150.43(14) . .
C1 N1 C5 116.9(3) . .
C1 N1 Er1 121.9(2) . .
C5 N1 Er1 120.3(2) . .
C10 N2 C6 118.5(3) . .
C10 N2 Er1 118.57(19) . .
C6 N2 Er1 120.60(19) . .
C15 N3 C11 117.1(3) . .
C15 N3 Er1 123.2(2) . .
C11 N3 Er1 119.7(2) . .
N1 C1 C2 123.8(3) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C2 C1 118.4(3) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 119.2(3) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 118.8(3) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 123.0(3) . .
N1 C5 C6 115.6(3) . .
C4 C5 C6 121.4(3) . .
N2 C6 C7 121.8(3) . .
N2 C6 C5 115.6(3) . .
C7 C6 C5 122.6(3) . .
C8 C7 C6 118.8(3) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C7 C8 C9 119.9(3) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C8 C9 C10 118.4(3) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
N2 C10 C9 122.3(3) . .
N2 C10 C11 115.4(3) . .
C9 C10 C11 122.3(3) . .
N3 C11 C12 122.6(3) . .
N3 C11 C10 115.8(3) . .
C12 C11 C10 121.5(3) . .
C13 C12 C11 119.0(3) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C14 C13 C12 119.0(3) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C13 C14 C15 119.2(3) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
N3 C15 C14 123.2(3) . .
N3 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
F1 C16 F2 107.9(3) . .
F1 C16 F3 107.8(4) . .
F2 C16 F3 108.8(3) . .
F1 C16 S1 111.2(3) . .
F2 C16 S1 109.8(3) . .
F3 C16 S1 111.2(3) . .
O5 S2 O5 118.8(3) . 6_556
O5 S2 O4 111.4(2) . .
O5 S2 O4 111.4(2) 6_556 .
O5 S2 C17 105.4(3) . .
O5 S2 C17 105.4(3) 6_556 .
O4 S2 C17 102.7(5) . .
F5 C17 F4 107.1(7) . .
F5 C17 F4 107.1(7) . 6_556
F4 C17 F4 109.0(9) . 6_556
F5 C17 S2 111.1(9) . .
F4 C17 S2 111.2(5) . .
F4 C17 S2 111.2(5) 6_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.264(2) .
Er1 O1 2.264(2) 2_565
Er1 N2 2.476(2) 2_565
Er1 N2 2.476(2) .
Er1 N3 2.479(3) 2_565
Er1 N3 2.479(3) .
Er1 N1 2.519(3) .
Er1 N1 2.519(3) 2_565
S1 O3 1.427(3) .
S1 O2 1.431(2) .
S1 O1 1.466(2) .
S1 C16 1.828(4) .
F1 C16 1.314(5) .
F2 C16 1.326(4) .
F3 C16 1.330(4) .
N1 C1 1.343(4) .
N1 C5 1.345(4) .
N2 C10 1.346(4) .
N2 C6 1.354(4) .
N3 C15 1.347(4) .
N3 C11 1.355(4) .
C1 C2 1.386(5) .
C1 H1 0.9500 .
C2 C3 1.379(5) .
C2 H2 0.9500 .
C3 C4 1.380(5) .
C3 H3 0.9500 .
C4 C5 1.391(5) .
C4 H4 0.9500 .
C5 C6 1.477(4) .
C6 C7 1.389(4) .
C7 C8 1.380(5) .
C7 H7 0.9500 .
C8 C9 1.382(5) .
C8 H8 0.9500 .
C9 C10 1.391(4) .
C9 H9 0.9500 .
C10 C11 1.482(4) .
C11 C12 1.386(5) .
C12 C13 1.385(5) .
C12 H12 0.9500 .
C13 C14 1.370(5) .
C13 H13 0.9500 .
C14 C15 1.380(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
S2 O5 1.422(3) .
S2 O5 1.422(3) 6_556
S2 O4 1.434(5) .
S2 C17 1.798(8) .
F4 C17 1.322(8) .
F5 C17 1.275(15) .
C17 F4 1.322(8) 6_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.063 9 0 ' '
2 0.000 -0.003 0.500 381 89 ' '
3 0.000 0.500 0.937 9 0 ' '
4 0.500 0.256 0.000 381 89 ' '
5 0.500 0.000 0.437 9 0 ' '
6 0.500 0.000 0.563 9 0 ' '
