Seven Ln(III) coordination polymers with two kinds of geometric coordination but the same 3D topological property: luminescence sensing and magnetic property.
Wang, Ai; Zhang, Yatong; Lu, Liping; Zhu, Miaoli; Yuan, Caixia; Feng, Sisi; Dalton transactions (Cambridge, England : 2003) 51 (2022) 12324–12333; doi:10.1039/d2dt01024k

data_7711399
_publ_section_title
;
 Seven Ln(III) coordination polymers with two kinds of geometric
 coordination but the same 3D topological property: luminescence sensing
 and magnetic property.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12324
_journal_page_last               12333
_journal_paper_doi               10.1039/d2dt01024k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C18 H13 N9 Nd O8, H2 O'
_chemical_formula_sum            'C18 H15 N9 Nd O9'
_chemical_formula_weight         645.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                84.3246(13)
_cell_angle_beta                 79.5509(13)
_cell_angle_gamma                67.1626(13)
_cell_formula_units_Z            2
_cell_length_a                   9.4901(4)
_cell_length_b                   10.3535(5)
_cell_length_c                   12.5438(5)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.08
_cell_volume                     1116.50(9)
_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'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39858
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.741
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0109P)^2^+0.8593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5394
_reflns_number_total             5459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01024k2.cif
_cod_data_source_block           NdL66
_cod_database_code               7711399
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.574
_shelx_estimated_absorpt_t_max   0.609
_shelx_res_checksum              55819