Solvent-modulation of the structure and dimensionality in lanthanoid-anilato coordination polymers.
Benmansour, Samia; Pérez-Herráez, Irene; Cerezo-Navarrete, Christian; López-Martínez, Gustavo; Martínez Hernández, Cristian; Gómez-García, Carlos J; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6729–6741; doi:10.1039/c8dt00143j

data_7702171
_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)
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_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       '\w 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
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_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/[\s^2^(Fo^2^)+(0.0192P)^2^+0.1543P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.768
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              2254