Tuning the coordination behavior of an unexplored asymmetric multidentate ligand for developing diverse heterometallic architectures with luminescent and magnetic properties
Song, Xue-Qin; Xia, Xue-Li; Song, Fu-Qiang; Liu, Guo-Hua; Wang, Li; CrystEngComm 23 (2021) 1000–1012; doi:10.1039/D0CE01298J

data_7241533
_publ_section_title
;
 Tuning the coordination behavior of an unexplored asymmetric multidentate
 ligand for developing diverse heterometallic architectures with
 luminescent and magnetic properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1000
_journal_page_last               1012
_journal_paper_doi               10.1039/D0CE01298J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'C62 H78 N4 Nd2 O40 Zn8, 2(C H3), 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C64 H92 N4 Nd2 O44 Zn8'
_chemical_formula_weight         2432.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-19 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.129(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6950(3)
_cell_length_b                   11.9208(3)
_cell_length_c                   28.7356(8)
_cell_measurement_reflns_used    5019
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.0240
_cell_measurement_theta_min      3.6700
_cell_volume                     4342.21(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details
;
  1 omega  -98.00  -61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  178.0000   60.0000 37

  2 omega  -27.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -38.0000   60.0000 69

  3 omega  -41.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -19.0000  -90.0000 130
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0283272000
_diffrn_orient_matrix_UB_12      0.0230895000
_diffrn_orient_matrix_UB_13      -0.0183224000
_diffrn_orient_matrix_UB_21      -0.0201874000
_diffrn_orient_matrix_UB_22      -0.0425883000
_diffrn_orient_matrix_UB_23      -0.0152346000
_diffrn_orient_matrix_UB_31      -0.0438402000
_diffrn_orient_matrix_UB_32      0.0345879000
_diffrn_orient_matrix_UB_33      -0.0065272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            18242
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.582
_diffrn_reflns_theta_min         3.339
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.077
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9779
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+8.9923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7651
_reflns_number_total             11097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01298j2.cif
_cod_data_source_block           songxq_l5_znnd
_cod_depositor_comments
'Adding full bibliography for 7241533--7241538.cif.'
_cod_database_code               7241533
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N Nd Zn'
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H8A of O8, H7 of O7, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H21 of O21, All O(H,H) groups
2. Restrained distances
 H8A-H22A
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Riding coordinates:
 O7(H7), O8(H8A)
4.b Free rotating group:
 O22(H22A,H22B)
4.c Ternary CH refined with riding coordinates:
 C10(H10)
4.d Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
4.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C15(H15), C16(H16), N2(H2)
4.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C26(H26A,
 H26B,H26C), C32(H32A,H32B,H32C)
4.g Idealised tetrahedral OH refined as rotating group:
 O21(H21)
;
_shelx_res_checksum              38365
_olex2_submission_special_instructions 'No special instructions were received'