#------------------------------------------------------------------------------
#$Date: 2022-05-11 01:08:11 +0300 (Wed, 11 May 2022) $
#$Revision: 275306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566948.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_1566948
loop_
_publ_author_name
'Monni, Noemi N.'
'Baldoví, José J.'
'García-López, Víctor'
'Oggianu, Mariangela M.'
'cadoni, enzo'
'Quochi, Francesco'
'Clemente Leon, Miguel'
'Mercuri, Maria Laura'
'Coronado, Eugenio'
_publ_section_title
;
 Reversible Tuning of Luminescence and Magnetism in a Structurally
 Flexible Erbium-Anilato MOF
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00769J
_journal_year                    2022
_chemical_formula_moiety         'C15 H8 Er N9 O7, 0.5(O)'
_chemical_formula_sum            'C15 H8 Er N9 O7.5'
_chemical_formula_weight         601.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-21
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-23 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                93.979(15)
_cell_angle_beta                 97.759(14)
_cell_angle_gamma                115.991(16)
_cell_formula_units_Z            2
_cell_length_a                   9.0051(13)
_cell_length_b                   9.3427(17)
_cell_length_c                   12.533(2)
_cell_measurement_reflns_used    2272
_cell_measurement_temperature    359.95(10)
_cell_measurement_theta_max      25.0850
_cell_measurement_theta_min      3.3120
_cell_volume                     929.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      359.95(10)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817   57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817   77.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega  -42.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817  -77.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   58.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817  -99.0000  -30.0000 72

#__ type_ start__ end____ width___ exp.time_
  5 omega  -43.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817  -57.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega  -49.00   80.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817    0.0000  150.0000 129

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817 -129.0000 -127.4605 40

#__ type_ start__ end____ width___ exp.time_
  8 omega    1.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817   77.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
  9 omega  -10.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817   38.0000 -150.0000 97
;
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0247469000
_diffrn_orient_matrix_UB_12      0.0393816000
_diffrn_orient_matrix_UB_13      0.0544574000
_diffrn_orient_matrix_UB_21      -0.0263865000
_diffrn_orient_matrix_UB_22      0.0577219000
_diffrn_orient_matrix_UB_23      -0.0162227000
_diffrn_orient_matrix_UB_31      -0.0814903000
_diffrn_orient_matrix_UB_32      -0.0490203000
_diffrn_orient_matrix_UB_33      0.0101411000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9454
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         3.039
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.727
_refine_diff_density_min         -3.050
_refine_diff_density_rms         0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.1222
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1392P)²+37.0371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2923
_refine_ls_wR_factor_ref         0.3318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2448
_reflns_number_total             3640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00769j2.cif
_cod_data_source_block           nm273a360k08
_cod_original_formula_sum        'C15 H8 Er N9 O7.50'
_cod_database_code               1566948
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.633
_shelx_estimated_absorpt_t_min   0.476
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O4)
Uanis(C10) = Uanis(C5)
Uanis(C10) = Uanis(C9) = Uanis(C5) = Uanis(C4)
3. Others
 Fixed Sof: O8(0.5)
4.a Rotating group:
 O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.365(3) 0.518(3) 0.9370(17) 0.038(5) Uani 1 1 d . . . . .
C2 C 0.320(3) 0.381(3) 0.9892(19) 0.038(5) Uani 1 1 d . . . . .
C3 C 0.454(2) 0.355(2) 1.0482(17) 0.029(4) Uani 1 1 d . . . . .
C4 C 0.074(3) 0.226(3) 1.069(2) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.125091 0.254339 1.141725 0.056 Uiso 1 1 calc R . . . .
C5 C -0.100(3) 0.118(3) 0.922(2) 0.047(3) Uani 1 1 d . . . . .
H5 H -0.197815 0.051955 0.872530 0.056 Uiso 1 1 calc R . . . .
C6 C 0.371(2) 0.533(2) 0.5317(19) 0.031(5) Uani 1 1 d . . . . .
C7 C 0.357(3) 0.489(3) 0.424(2) 0.038(5) Uani 1 1 d . . . . .
C8 C 0.480(2) 0.453(2) 0.3858(16) 0.027(4) Uani 1 1 d . . . . .
C9 C 0.058(3) 0.374(3) 0.347(2) 0.047(3) Uani 1 1 d . . . . .
H9 H 0.021309 0.290988 0.388875 0.056 Uiso 1 1 calc R . . . .
C10 C 0.070(3) 0.534(3) 0.231(2) 0.047(3) Uani 1 1 d . . . . .
H10 H 0.036170 0.578657 0.174083 0.056 Uiso 1 1 calc R . . . .
C11 C 0.552(2) 0.959(3) 0.6039(19) 0.032(5) Uani 1 1 d . . . . .
C12 C 0.677(3) 1.038(3) 0.545(2) 0.042(6) Uani 1 1 d . . . . .
C13 C 0.370(3) 0.925(3) 0.5605(16) 0.030(4) Uani 1 1 d . . . . .
C14 C 0.980(3) 1.218(3) 0.595(2) 0.043(6) Uani 1 1 d . . . . .
H14 H 0.979968 1.311563 0.575407 0.052 Uiso 1 1 calc R . . . .
C15 C 1.060(4) 1.055(4) 0.652(2) 0.060(8) Uani 1 1 d . . . . .
H15 H 1.130502 1.012654 0.680627 0.072 Uiso 1 1 calc R . . . .
Er1 Er 0.34971(13) 0.71842(14) 0.75248(9) 0.0410(4) Uani 1 1 d . . . . .
N1 N 0.150(2) 0.273(3) 0.9876(17) 0.045(5) Uani 1 1 d . . . . .
N2 N 0.039(3) 0.205(3) 0.8939(19) 0.069(7) Uani 1 1 d . . . . .
N3 N -0.093(3) 0.128(3) 1.031(2) 0.064(7) Uani 1 1 d . . . . .
N4 N 0.220(2) 0.479(2) 0.3500(15) 0.033(4) Uani 1 1 d . . . . .
N5 N 0.230(2) 0.586(3) 0.2788(17) 0.043(5) Uani 1 1 d . . . . .
N6 N -0.041(2) 0.407(2) 0.2736(18) 0.044(5) Uani 1 1 d . . . . .
N7 N 0.844(2) 1.076(2) 0.5859(17) 0.042(5) Uani 1 1 d . . . . .
N8 N 0.898(3) 0.967(3) 0.623(2) 0.059(6) Uani 1 1 d . . . . .
N9 N 1.117(3) 1.203(3) 0.638(2) 0.058(6) Uani 1 1 d . . . . .
O1 O 0.264(2) 0.542(2) 0.8747(16) 0.055(5) Uani 1 1 d . . . . .
O2 O 0.433(2) 0.2367(17) 1.0959(13) 0.040(4) Uani 1 1 d . . . . .
O3 O 0.2709(18) 0.571(2) 0.5733(12) 0.038(3) Uani 1 1 d . . . . .
O4 O 0.4771(18) 0.411(2) 0.2891(13) 0.038(3) Uani 1 1 d . . . . .
O5 O 0.5714(18) 0.916(2) 0.6961(14) 0.050(5) Uani 1 1 d . . . . .
O6 O 0.2657(18) 0.8513(18) 0.6191(13) 0.038(4) Uani 1 1 d . . . . .
O7 O 0.344(3) 0.926(2) 0.8560(17) 0.062(5) Uani 1 1 d . . . . .
H7A H 0.437351 1.021817 0.858896 0.093 Uiso 1 1 d GR . . . .
H7B H 0.348876 0.913712 0.927685 0.093 Uiso 1 1 d GR . . . .
O8 O 0.442(5) 0.218(4) 0.780(3) 0.050(8) Uiso 0.5 1 d . . P . .
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'
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
_geom_angle_publ_flag
C2 C1 C3 121(2) . 2_667 ?
O1 C1 C2 123(2) . . ?
O1 C1 C3 115.7(19) . 2_667 ?
C1 C2 C3 117.8(19) . . ?
C1 C2 N1 122(2) . . ?
N1 C2 C3 120.6(19) . . ?
C2 C3 C1 121.0(19) . 2_667 ?
O2 C3 C1 113.9(19) . 2_667 ?
O2 C3 C2 125.0(18) . . ?
N1 C4 N3 110(2) . . ?
N2 C5 N3 114(2) . . ?
C7 C6 C8 121.0(18) . 2_666 ?
O3 C6 C7 125.1(19) . . ?
O3 C6 C8 114(2) . 2_666 ?
C6 C7 C8 121(2) . . ?
C6 C7 N4 119.9(18) . . ?
N4 C7 C8 119(2) . . ?
C7 C8 C6 118.4(19) . 2_666 ?
O4 C8 C6 116.4(17) . 2_666 ?
O4 C8 C7 125.2(19) . . ?
N6 C9 N4 109(2) . . ?
N5 C10 N6 113(2) . . ?
C12 C11 C13 119.7(19) . . ?
O5 C11 C12 127.0(19) . . ?
O5 C11 C13 113.3(17) . . ?
C11 C12 C13 118.6(19) . 2_676 ?
C11 C12 N7 120(2) . . ?
N7 C12 C13 121.2(18) . 2_676 ?
C12 C13 C11 121.6(18) 2_676 . ?
O6 C13 C11 115.1(17) . . ?
O6 C13 C12 123.1(19) . 2_676 ?
N7 C14 N9 110(2) . . ?
N9 C15 N8 116(2) . . ?
O1 Er1 N6 71.3(6) . 2_566 ?
O1 Er1 O2 66.1(6) . 2_667 ?
O1 Er1 O3 109.3(7) . . ?
O1 Er1 O4 86.0(6) . 2_666 ?
O1 Er1 O5 146.8(6) . . ?
O1 Er1 O6 145.5(5) . . ?
O1 Er1 O7 95.0(7) . . ?
O2 Er1 N6 133.5(6) 2_667 2_566 ?
O2 Er1 O4 67.8(6) 2_667 2_666 ?
O3 Er1 N6 78.4(6) . 2_566 ?
O3 Er1 O2 132.7(5) . 2_667 ?
O3 Er1 O4 64.9(5) . 2_666 ?
O4 Er1 N6 127.1(6) 2_666 2_566 ?
O5 Er1 N6 141.4(6) . 2_566 ?
O5 Er1 O2 81.3(5) . 2_667 ?
O5 Er1 O3 88.3(6) . . ?
O5 Er1 O4 76.1(6) . 2_666 ?
O5 Er1 O6 66.8(5) . . ?
O6 Er1 N6 74.6(5) . 2_566 ?
O6 Er1 O2 142.4(5) . 2_667 ?
O6 Er1 O3 67.7(5) . . ?
O6 Er1 O4 119.4(5) . 2_666 ?
O7 Er1 N6 85.6(7) . 2_566 ?
O7 Er1 O2 80.6(7) . 2_667 ?
O7 Er1 O3 144.3(6) . . ?
O7 Er1 O4 145.0(7) . 2_666 ?
O7 Er1 O5 84.7(7) . . ?
O7 Er1 O6 77.4(7) . . ?
C4 N1 C2 129(2) . . ?
C4 N1 N2 109(2) . . ?
N2 N1 C2 122(2) . . ?
C5 N2 N1 105(2) . . ?
C5 N3 C4 102(2) . . ?
C9 N4 C7 125.1(19) . . ?
C9 N4 N5 110.1(18) . . ?
N5 N4 C7 124.4(18) . . ?
C10 N5 N4 103.0(18) . . ?
C9 N6 C10 104.2(19) . . ?
C9 N6 Er1 125.0(15) . 2_566 ?
C10 N6 Er1 130.4(14) . 2_566 ?
C14 N7 C12 128(2) . . ?
C14 N7 N8 107.3(19) . . ?
N8 N7 C12 124.4(19) . . ?
C15 N8 N7 103(2) . . ?
C15 N9 C14 104(2) . . ?
C1 O1 Er1 121.2(15) . . ?
C3 O2 Er1 115.9(13) . 2_667 ?
C6 O3 Er1 121.3(14) . . ?
C8 O4 Er1 118.8(12) . 2_666 ?
C11 O5 Er1 120.5(12) . . ?
C13 O6 Er1 117.0(13) . . ?
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 C2 1.40(3) . ?
C1 C3 1.52(3) 2_667 ?
C1 O1 1.22(3) . ?
C2 C3 1.45(3) . ?
C2 N1 1.41(3) . ?
C3 O2 1.25(2) . ?
C4 N1 1.30(3) . ?
C4 N3 1.36(3) . ?
C5 N2 1.28(3) . ?
C5 N3 1.35(4) . ?
C6 C7 1.35(3) . ?
C6 C8 1.53(3) 2_666 ?
C6 O3 1.27(2) . ?
C7 C8 1.42(3) . ?
C7 N4 1.41(3) . ?
C8 O4 1.24(2) . ?
C9 N4 1.34(3) . ?
C9 N6 1.34(3) . ?
C10 N5 1.34(3) . ?
C10 N6 1.37(3) . ?
C11 C12 1.39(3) . ?
C11 C13 1.54(3) . ?
C11 O5 1.26(3) . ?
C12 C13 1.45(3) 2_676 ?
C12 N7 1.39(3) . ?
C13 O6 1.26(2) . ?
C14 N7 1.33(3) . ?
C14 N9 1.34(3) . ?
C15 N8 1.31(4) . ?
C15 N9 1.28(4) . ?
Er1 N6 2.464(18) 2_566 ?
Er1 O1 2.282(16) . ?
Er1 O2 2.404(16) 2_667 ?
Er1 O3 2.391(16) . ?
Er1 O4 2.442(13) 2_666 ?
Er1 O5 2.286(14) . ?
Er1 O6 2.383(15) . ?
Er1 O7 2.28(2) . ?
N1 N2 1.35(3) . ?
N4 N5 1.37(3) . ?
N7 N8 1.39(3) . ?
