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_7702172
_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         C34H36Er2Cl6O16N4
_chemical_formula_sum            'C34 H36 Cl6 Er2 N4 O16'
_chemical_formula_weight         1303.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-09 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.296(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9164(4)
_cell_length_b                   13.7903(7)
_cell_length_c                   14.8136(5)
_cell_measurement_reflns_used    4688
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.9809
_cell_measurement_theta_min      3.2839
_cell_volume                     2505.22(18)
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Ortep for Windows (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 0.992
_diffrn_measured_fraction_theta_max 0.991
_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  0.0553
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12808
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.035
_diffrn_reflns_theta_min         3.291
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.510
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.233
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         7613
_refine_ls_number_restraints     563
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+12.8617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6512
_reflns_number_total             7613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00143j2.cif
_cod_data_source_block           shelx_Sam_IP32
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7702172
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.423
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              42253