Homochiral three-dimensional noncentrosymmetric lanthanide coordination polymers directed by chiral linkers: syntheses, crystal structures, and optical properties
Kuk, Yunseung; Ok, Kang Min; CrystEngComm 23 (2021) 3701–3709; doi:10.1039/D1CE00281C

data_7242608
_publ_section_title
;
 Homochiral three-dimensional noncentrosymmetric lanthanide coordination
 polymers directed by chiral linkers: syntheses, crystal structures, and
 optical properties
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3701
_journal_page_last               3709
_journal_paper_doi               10.1039/D1CE00281C
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C18 H25 N10 O11 Pr), 7(H2 O)'
_chemical_formula_sum            'C36 H64 N20 O29 Pr2'
_chemical_formula_weight         1522.89
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2021-03-27T11:40:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.077(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.9531(15)
_cell_length_b                   9.5680(6)
_cell_length_c                   17.8641(13)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.44
_cell_measurement_wavelength     0.71076
_cell_volume                     2909.8(4)
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/2 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.055168
_diffrn_orient_matrix_UB_12      0.105657
_diffrn_orient_matrix_UB_13      -0.001147
_diffrn_orient_matrix_UB_21      -0.102706
_diffrn_orient_matrix_UB_22      -0.002983
_diffrn_orient_matrix_UB_23      -0.000545
_diffrn_orient_matrix_UB_31      -0.027823
_diffrn_orient_matrix_UB_32      -0.008762
_diffrn_orient_matrix_UB_33      0.06231
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.472
_diffrn_reflns_theta_min         2.985
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 3145 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7260
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+3.8735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                6988
_reflns_number_total             7260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00281c2.cif
_cod_data_source_block           PrR
_cod_depositor_comments
'Adding full bibliography for 7242607--7242612.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7242608
_shelx_estimated_absorpt_t_min   0.554
_shelx_estimated_absorpt_t_max   0.947
_shelx_res_checksum              74655