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_7702170
_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         'C47 H33 Cl12 Er4 N6 O32 P2, H4 O2'
_chemical_formula_sum            'C47 H37 Cl12 Er4 N6 O34 P2'
_chemical_formula_weight         2386.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_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                 92.245(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   24.5721(4)
_cell_measurement_reflns_used    3998
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.9270
_cell_measurement_theta_min      4.0490
_cell_volume                     3864.14(12)
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_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0270
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_min         3.319
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.842
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_exptl_absorpt_correction_T_min  0.84640
_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            purple
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_description       Hexagonalplate
_exptl_crystal_F_000             2278
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
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_refine_diff_density_min         -2.785
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+413.0208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3281
_reflns_number_total             3545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00143j2.cif
_cod_data_source_block           shelx_Sam_CC99
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               7702170
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.643
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_shelx_res_checksum              75193