Three chiral one-dimensional lanthanide‒ditoluoyl-tartrate bifunctional polymers exhibiting luminescence and magnetic behaviors
Han, Mei-rong; Zhang, Han-tao; Wang, Jia-nan; Feng, Si-si; Lu, Li-ping; RSC Advances 9 (2019) 32288–; doi:10.1039/C9RA06920H

data_7234538
_publ_section_title
;
 Three chiral one-dimensional lanthanide--ditoluoyl-tartrate bifunctional
 polymers exhibiting luminescence and magnetic behaviors
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              32288
_journal_paper_doi               10.1039/C9RA06920H
_journal_volume                  9
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C63 H63 Dy O27'
_chemical_formula_sum            'C63 H63 Dy O27'
_chemical_formula_weight         1414.63
_chemical_name_systematic        2
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-12 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
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_cell_length_b                   27.1659(11)
_cell_length_c                   7.6520(4)
_cell_measurement_reflns_used    8141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.978
_cell_measurement_theta_min      1.477
_cell_volume                     4890.5(4)
_computing_cell_refinement       'HKL 2000'
_computing_data_collection       marccd165
_computing_data_reduction        'HKL 2000'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  marccd165
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8134
_diffrn_reflns_point_group_measured_fraction_full 0.535
_diffrn_reflns_point_group_measured_fraction_max 0.499
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         30.988
_diffrn_reflns_theta_min         2.558
_diffrn_source                   'synchrotron, 3W1A at BSRF'
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             2169
_exptl_crystal_size_max          0.300
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_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.547
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_coef       0.0059(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3629
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+8.6128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.053
_reflns_Friedel_fraction_full    0.071
_reflns_Friedel_fraction_max     0.050
_reflns_number_gt                3615
_reflns_number_total             3629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra06920h2.cif
_cod_data_source_block           2
_cod_original_cell_volume        4890.5(5)
_cod_database_code               7234538
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.719
_shelx_estimated_absorpt_t_max   0.799
_shelx_res_checksum              75086