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_7234540
_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 Ho O27'
_chemical_formula_sum            'C63 H63 Ho O27'
_chemical_formula_weight         1417.06
_chemical_name_systematic        3
_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-2014/7
_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                   27.0729(11)
_cell_length_c                   7.6370(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.449
_cell_measurement_theta_min      2.639
_cell_volume                     4847.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  marccd165
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.720
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9141
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.595
_diffrn_reflns_theta_max         31.249
_diffrn_reflns_theta_min         2.640
_diffrn_source                   'synchrotron, 3W1A at BSRF'
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_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       needle-shaped
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_exptl_crystal_size_min          0.150
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_refine_diff_density_min         -0.632
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(5)
_refine_ls_extinction_coef       0.044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3590
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0615
_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^)+(0.1337P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3590
_reflns_number_total             3590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra06920h2.cif
_cod_data_source_block           3
_cod_original_cell_volume        4847.6(5)
_cod_database_code               7234540
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.774
_shelx_res_checksum              31181