Lanthanide-Aromatic Iminodiacetate Frameworks with Helical Tubes: Structure, Properties, and Low-Temperature Heat Capacity
Liu, Ming-li; Shi, Quan; Liu, Lei-fang; Li, Wen-bo; ACS Omega 6 (2021) 10475–10485; doi:10.1021/acsomega.1c01052

data_4518685
_publ_section_title
;
 Lanthanide-Aromatic Iminodiacetate Frameworks with Helical Tubes:
 Structure, Properties, and Low-Temperature Heat Capacity
;
_journal_issue                   15
_journal_name_full               'ACS Omega'
_journal_page_first              10475
_journal_page_last               10485
_journal_paper_doi               10.1021/acsomega.1c01052
_journal_volume                  6
_journal_year                    2021
_chemical_absolute_configuration unk
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_k_min       -18
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_exptl_absorpt_coefficient_mu    4.172
_exptl_absorpt_correction_T_max  0.2864
_exptl_absorpt_correction_T_min  0.2672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.420
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_refine_diff_density_min         -1.372
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_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.59(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2043
_refine_ls_number_restraints     491
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0454
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_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+18.1177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_fraction_max     0.513
_reflns_number_gt                1873
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4cif.cif
_cod_data_source_block           m10eu_sq
_cod_original_cell_volume        758.71(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4518685
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_shelx_estimated_absorpt_t_max   0.286
_shelx_res_checksum              54498
_shelx_hkl_checksum              5871
_shelx_fab_checksum              26146