2D chain layer versus 1D chain: rigid aromatic benzoate disassembling flexible alicyclic dicarboxylate-based lanthanide coordination polymers with enhanced photoluminescence and characteristic behavior of single-molecule magnet.
Bo, Qi-Bing; Wang, Jia-Yin; Shi, Yang; Tao, Dong-Liang; Yin, Guo-Yin; CrystEngComm  (2020) –; doi:10.1039/D0CE00583E

data_7240600
_publ_section_title
;
 2D chain layer versus 1D chain: rigid aromatic benzoate disassembling
 flexible alicyclic dicarboxylate-based lanthanide coordination polymers
 with enhanced photoluminescence and characteristic behavior of
 single-molecule magnet.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00583E
_journal_year                    2020
_chemical_formula_moiety         '0.5(C30 H36 O30 Tb4)'
_chemical_formula_sum            'C15 H18 O15 Tb2'
_chemical_formula_weight         756.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-11-02
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2019-11-02 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.131(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7575(9)
_cell_length_b                   7.9696(7)
_cell_length_c                   12.8428(15)
_cell_measurement_reflns_used    1947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4310
_cell_measurement_theta_min      4.1780
_cell_volume                     959.38(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  1 omega   35.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8569  178.0000 -150.0000 53

  2 omega   32.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8569 -178.0000    0.0000 56

  3 omega  -25.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -99.0000  -30.0000 80

  4 omega   -1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8569   57.0000   60.0000 84

  5 omega   35.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8569  178.0000  -90.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0699517000
_diffrn_orient_matrix_UB_12      -0.0284866000
_diffrn_orient_matrix_UB_13      -0.0260865000
_diffrn_orient_matrix_UB_21      -0.0284136000
_diffrn_orient_matrix_UB_22      0.0759157000
_diffrn_orient_matrix_UB_23      0.0139123000
_diffrn_orient_matrix_UB_31      0.0044624000
_diffrn_orient_matrix_UB_32      0.0365710000
_diffrn_orient_matrix_UB_33      -0.0493804000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6009
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.342
_diffrn_reflns_theta_min         3.299
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.036
_refine_diff_density_max         3.150
_refine_diff_density_min         -2.629
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0560P)^2^+25.4418P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1783
_reflns_number_total             2081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00583e2.cif
_cod_data_source_block           cpdc-Tb
_cod_original_cell_volume        959.37(17)
_cod_database_code               7240600
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H N O Tb'
_shelx_estimated_absorpt_t_max   0.777
_shelx_estimated_absorpt_t_min   0.147
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O1) = Uanis(C1) = Uanis(C2) = Uanis(C3)
Uanis(O6) = Uanis(C7) = Uanis(C8) = Uanis(C9)
Uanis(O8) = Uanis(O7) = Uanis(O9)
3. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H7A(0.5) H7B(0.5) H9A(0.5) H9B(0.5)
4.a Riding coordinates:
 O8(H8A,H8B), O7(H7A,H7B), O9(H9A,H9B)
4.b Ternary CH refined with riding coordinates:
 C8(H8), C2(H2), C5(H5)
4.c Secondary CH2 refined with riding coordinates:
 C9(H9C,H9D), C3(H3A,H3B), C6(H6A,H6B)
;
_olex2_date_sample_data_collection 2015-06-14
_olex2_submission_special_instructions 'No special instructions were received'