#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:21:35 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/21/7702171.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_7702171
loop_
_publ_author_name
'Benmansour, Samia'
'Pérez-Herráez, Irene'
'Cerezo-Navarrete, Christian'
'López-Martínez, Gustavo'
'Martínez Hernández, Cristian'
'Gómez-García, Carlos J'
_publ_section_title
;
 Solvent-modulation of the structure and dimensionality in
 lanthanoid-anilato coordination polymers.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6729
_journal_page_last               6741
_journal_paper_doi               10.1039/c8dt00143j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         C24H18O18Er2Cl6N6,4.0(CH3NO)2.0(H2O)
_chemical_formula_sum            'C14 H17 Cl3 Er N5 O12'
_chemical_formula_weight         720.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-12 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.803(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1269(6)
_cell_length_b                   12.5708(3)
_cell_length_c                   13.6461(5)
_cell_measurement_reflns_used    3140
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.9010
_cell_measurement_theta_min      3.6570
_cell_volume                     2355.54(17)
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9092
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.029
_diffrn_reflns_theta_min         3.241
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1404
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0192P)²+0.1543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3384
_reflns_number_total             4154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00143j2.cif
_cod_data_source_block           shelx_Sam_CC84
_cod_original_cell_volume        2355.54(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7702171
_shelx_shelxl_version_number     2014/7
_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_min   0.768
_shelx_estimated_absorpt_t_max   0.925
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Er1 Er 0.30885(2) 0.44311(2) 0.16001(2) 0.00884(8) Uani 1 1 d . .
O1F O 0.2310(3) 0.3267(3) 0.0120(3) 0.0164(9) Uani 1 1 d . .
O11F O 0.3297(3) 0.2749(3) 0.2378(3) 0.0138(8) Uani 1 1 d . .
O21F O 0.2888(3) 0.6236(3) 0.2155(3) 0.0254(10) Uani 1 1 d . .
O2 O 0.3705(2) 0.5652(3) 0.0729(3) 0.0122(8) Uani 1 1 d . .
O3 O 0.4272(2) 0.3693(3) 0.1030(3) 0.0117(8) Uani 1 1 d . .
O12 O 0.1566(2) 0.4082(3) 0.1582(3) 0.0111(8) Uani 1 1 d . .
O13 O 0.1802(2) 0.5316(3) 0.0162(3) 0.0151(9) Uani 1 1 d . .
O22 O 0.3236(2) 0.4558(3) 0.3451(3) 0.0115(8) Uani 1 1 d . .
O23 O 0.4690(2) 0.4765(3) 0.2909(3) 0.0122(8) Uani 1 1 d . .
C1F C 0.2448(4) 0.2733(4) -0.0574(4) 0.0164(13) Uani 1 1 d . .
H1F H 0.3102 0.2576 -0.0448 0.020 Uiso 1 1 calc R U
N1F N 0.1755(3) 0.2375(4) -0.1463(3) 0.0210(12) Uani 1 1 d . .
H1F1 H 0.1142 0.2506 -0.1604 0.025 Uiso 1 1 calc R U
H1F2 H 0.1901 0.2002 -0.1921 0.025 Uiso 1 1 calc R U
C11F C 0.3829(4) 0.1967(4) 0.2567(4) 0.0153(13) Uani 1 1 d . .
H11F H 0.3659 0.1360 0.2865 0.018 Uiso 1 1 calc R U
N11F N 0.4611(3) 0.1907(4) 0.2387(3) 0.0242(12) Uani 1 1 d . .
H11A H 0.4790 0.2455 0.2110 0.029 Uiso 1 1 calc R U
H11B H 0.4959 0.1320 0.2542 0.029 Uiso 1 1 calc R U
C21F C 0.2808(5) 0.7103(5) 0.1662(5) 0.0383(18) Uani 1 1 d . .
H21F H 0.2846 0.7073 0.0986 0.046 Uiso 1 1 calc R U
N21F N 0.2679(5) 0.8025(4) 0.1989(5) 0.063(2) Uani 1 1 d . .
H21A H 0.2639 0.8091 0.2611 0.075 Uiso 1 1 calc R U
H21B H 0.2631 0.8591 0.1590 0.075 Uiso 1 1 calc R U
C1 C 0.4698(4) 0.6102(4) -0.0143(4) 0.0112(12) Uani 1 1 d . .
Cl1 Cl 0.43307(10) 0.74264(10) -0.03162(11) 0.0193(3) Uani 1 1 d . .
C2 C 0.4314(4) 0.5410(4) 0.0364(4) 0.0104(12) Uani 1 1 d . .
C3 C 0.4644(4) 0.4239(4) 0.0534(4) 0.0107(12) Uani 1 1 d . .
C11 C -0.0139(4) 0.4292(4) 0.0757(4) 0.0119(12) Uani 1 1 d . .
Cl11 Cl -0.03425(10) 0.34851(11) 0.16651(10) 0.0198(3) Uani 1 1 d . .
C12 C 0.0798(4) 0.4473(4) 0.0863(4) 0.0092(11) Uani 1 1 d . U
C13 C 0.0948(4) 0.5206(4) 0.0042(4) 0.0107(12) Uani 1 1 d . .
C21 C 0.4176(4) 0.4942(4) 0.5281(4) 0.0127(12) Uani 1 1 d . .
Cl21 Cl 0.31691(10) 0.48796(11) 0.55810(10) 0.0173(3) Uani 1 1 d . .
C22 C 0.4032(4) 0.4781(4) 0.4204(4) 0.0092(11) Uani 1 1 d . .
C23 C 0.4909(4) 0.4867(4) 0.3913(4) 0.0098(11) Uani 1 1 d . U
O100 O 0.9762(3) 0.1786(3) 0.3205(3) 0.0301(11) Uani 1 1 d . .
C100 C 0.9464(6) 0.1178(6) 0.2469(6) 0.049(2) Uani 1 1 d . .
H100 H 0.9970 0.0935 0.2286 0.059 Uiso 1 1 calc R U
N100 N 0.8685(5) 0.0786(5) 0.1891(5) 0.067(2) Uani 1 1 d . .
H10A H 0.8160 0.0951 0.1982 0.080 Uiso 1 1 calc R U
H10B H 0.8646 0.0337 0.1379 0.080 Uiso 1 1 calc R U
O200 O 0.1123(4) 0.4553(4) 0.6169(4) 0.0482(13) Uani 1 1 d . .
C200 C 0.0936(5) 0.3707(6) 0.5668(5) 0.0414(19) Uani 1 1 d . .
H200 H 0.1369 0.3126 0.5964 0.050 Uiso 1 1 calc R U
N200 N 0.0167(4) 0.3560(4) 0.4742(4) 0.0375(15) Uani 1 1 d . .
H20A H -0.0245 0.4085 0.4450 0.045 Uiso 1 1 calc R U
H20B H 0.0069 0.2938 0.4418 0.045 Uiso 1 1 calc R U
O1W O 0.2498(3) 0.5131(4) 0.8279(4) 0.0378(12) Uani 1 1 d D .
H1AW H 0.227(3) 0.526(5) 0.875(3) 0.05(2) Uiso 1 1 d D .
H1BW H 0.204(3) 0.487(5) 0.771(2) 0.04(2) 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
O11F Er1 O12 77.22(12) . .
O11F Er1 O2 144.50(12) . .
O12 Er1 O2 135.50(12) . .
O11F Er1 O23 85.22(12) . .
O12 Er1 O23 137.23(11) . .
O2 Er1 O23 76.67(11) . .
O11F Er1 O1F 75.62(12) . .
O12 Er1 O1F 74.92(11) . .
O2 Er1 O1F 97.60(11) . .
O23 Er1 O1F 137.56(12) . .
O11F Er1 O13 135.05(12) . .
O12 Er1 O13 67.50(11) . .
O2 Er1 O13 68.90(11) . .
O23 Er1 O13 139.72(12) . .
O1F Er1 O13 69.13(12) . .
O11F Er1 O3 79.67(11) . .
O12 Er1 O3 141.75(11) . .
O2 Er1 O3 65.49(11) . .
O23 Er1 O3 69.46(11) . .
O1F Er1 O3 70.03(11) . .
O13 Er1 O3 111.94(11) . .
O11F Er1 O22 69.65(11) . .
O12 Er1 O22 71.65(11) . .
O2 Er1 O22 126.42(11) . .
O23 Er1 O22 65.69(11) . .
O1F Er1 O22 135.91(11) . .
O13 Er1 O22 120.62(11) . .
O3 Er1 O22 126.78(11) . .
O11F Er1 O21F 135.30(12) . .
O12 Er1 O21F 85.83(13) . .
O2 Er1 O21F 71.34(12) . .
O23 Er1 O21F 79.82(13) . .
O1F Er1 O21F 138.90(13) . .
O13 Er1 O21F 70.00(12) . .
O3 Er1 O21F 131.28(12) . .
O22 Er1 O21F 65.78(11) . .
C1F O1F Er1 142.9(4) . .
C11F O11F Er1 140.8(3) . .
C21F O21F Er1 129.3(4) . .
C2 O2 Er1 123.6(3) . .
C3 O3 Er1 121.8(3) . .
C12 O12 Er1 121.1(3) . .
C13 O13 Er1 120.2(3) . .
C22 O22 Er1 120.3(3) . .
C23 O23 Er1 123.4(3) . .
O1F C1F N1F 124.4(5) . .
O1F C1F H1F 117.8 . .
N1F C1F H1F 117.8 . .
C1F N1F H1F1 120.0 . .
C1F N1F H1F2 120.0 . .
H1F1 N1F H1F2 120.0 . .
O11F C11F N11F 124.8(5) . .
O11F C11F H11F 117.6 . .
N11F C11F H11F 117.6 . .
C11F N11F H11A 120.0 . .
C11F N11F H11B 120.0 . .
H11A N11F H11B 120.0 . .
O21F C21F N21F 126.2(7) . .
O21F C21F H21F 116.9 . .
N21F C21F H21F 116.9 . .
C21F N21F H21A 120.0 . .
C21F N21F H21B 120.0 . .
H21A N21F H21B 120.0 . .
C3 C1 C2 121.4(5) 3_665 .
C3 C1 Cl1 119.0(4) 3_665 .
C2 C1 Cl1 119.5(4) . .
O2 C2 C1 125.4(5) . .
O2 C2 C3 114.7(4) . .
C1 C2 C3 119.9(4) . .
O3 C3 C1 126.9(5) . 3_665
O3 C3 C2 114.4(4) . .
C1 C3 C2 118.7(5) 3_665 .
C12 C11 C13 122.0(4) . 3_565
C12 C11 Cl11 120.4(4) . .
C13 C11 Cl11 117.5(4) 3_565 .
O12 C12 C11 125.8(5) . .
O12 C12 C13 115.5(4) . .
C11 C12 C13 118.7(5) . .
O13 C13 C11 125.0(5) . 3_565
O13 C13 C12 115.7(5) . .
C11 C13 C12 119.2(4) 3_565 .
C23 C21 C22 121.4(5) 3_666 .
C23 C21 Cl21 120.4(4) 3_666 .
C22 C21 Cl21 118.2(4) . .
O22 C22 C21 124.6(5) . .
O22 C22 C23 116.3(4) . .
C21 C22 C23 119.1(5) . .
O23 C23 C21 126.5(5) . 3_666
O23 C23 C22 114.0(4) . .
C21 C23 C22 119.4(4) 3_666 .
O100 C100 N100 136.9(9) . .
O100 C100 H100 111.5 . .
N100 C100 H100 111.5 . .
C100 N100 H10A 120.0 . .
C100 N100 H10B 120.0 . .
H10A N100 H10B 120.0 . .
O200 C200 N200 123.8(7) . .
O200 C200 H200 118.1 . .
N200 C200 H200 118.1 . .
C200 N200 H20A 120.0 . .
C200 N200 H20B 120.0 . .
H20A N200 H20B 120.0 . .
H1AW O1W H1BW 108.5(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O11F 2.327(3) .
Er1 O12 2.335(3) .
Er1 O2 2.360(3) .
Er1 O23 2.368(3) .
Er1 O1F 2.369(3) .
Er1 O13 2.381(3) .
Er1 O3 2.416(3) .
Er1 O22 2.446(3) .
Er1 O21F 2.450(4) .
O1F C1F 1.248(6) .
O11F C11F 1.227(6) .
O21F C21F 1.260(7) .
O2 C2 1.255(6) .
O3 C3 1.252(6) .
O12 C12 1.264(6) .
O13 C13 1.241(6) .
O22 C22 1.244(6) .
O23 C23 1.275(5) .
C1F N1F 1.306(6) .
C1F H1F 0.9500 .
N1F H1F1 0.8800 .
N1F H1F2 0.8800 .
C11F N11F 1.308(6) .
C11F H11F 0.9500 .
N11F H11A 0.8800 .
N11F H11B 0.8800 .
C21F N21F 1.286(7) .
C21F H21F 0.9500 .
N21F H21A 0.8800 .
N21F H21B 0.8800 .
C1 C3 1.379(7) 3_665
C1 C2 1.382(7) .
C1 Cl1 1.740(5) .
C2 C3 1.541(7) .
C3 C1 1.379(7) 3_665
C11 C12 1.381(7) .
C11 C13 1.402(7) 3_565
C11 Cl11 1.727(5) .
C12 C13 1.538(6) .
C13 C11 1.402(7) 3_565
C21 C23 1.381(7) 3_666
C21 C22 1.406(7) .
C21 Cl21 1.737(5) .
C22 C23 1.539(7) .
C23 C21 1.381(7) 3_666
O100 C100 1.189(8) .
C100 N100 1.214(8) .
C100 H100 0.9500 .
N100 H10A 0.8800 .
N100 H10B 0.8800 .
O200 C200 1.231(7) .
C200 N200 1.323(8) .
C200 H200 0.9500 .
N200 H20A 0.8800 .
N200 H20B 0.8800 .
O1W H1AW 0.859(10) .
O1W H1BW 0.863(10) .
