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_7240603
_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 Dy4 O30)'
_chemical_formula_sum            'C15 H18 Dy2 O15'
_chemical_formula_weight         763.29
_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                 106.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.759(2)
_cell_length_b                   7.9677(16)
_cell_length_c                   12.790(3)
_cell_measurement_reflns_used    2334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5400
_cell_measurement_theta_min      4.1860
_cell_volume                     954.9(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega   35.00   88.00   1.0000    1.9850
omega____ theta____ kappa____ phi______ frames
    -       15.8569  178.0000  -60.0000 53

  2 omega   35.00   88.00   1.0000    1.9850
omega____ theta____ kappa____ phi______ frames
    -       15.8569  178.0000  150.0000 53

  3 omega  -51.00   33.00   1.0000    1.9850
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -57.0000    0.0000 84

  4 omega  -14.00   87.00   1.0000    1.9850
omega____ theta____ kappa____ phi______ frames
    -       15.8569   19.0000    0.0000 101

  5 omega  -11.00   24.00   1.0000    1.9850
omega____ theta____ kappa____ phi______ frames
    -       15.8569   77.0000   60.0000 35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0261526000
_diffrn_orient_matrix_UB_12      0.0183357000
_diffrn_orient_matrix_UB_13      0.0565472000
_diffrn_orient_matrix_UB_21      -0.0355828000
_diffrn_orient_matrix_UB_22      -0.0720690000
_diffrn_orient_matrix_UB_23      0.0116426000
_diffrn_orient_matrix_UB_31      0.0613910000
_diffrn_orient_matrix_UB_32      -0.0490600000
_diffrn_orient_matrix_UB_33      0.0026529000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6076
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.339
_diffrn_reflns_theta_min         3.314
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29451
_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    2.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.024
_refine_diff_density_max         4.777
_refine_diff_density_min         -5.173
_refine_diff_density_rms         0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0963
_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^)+(0.0366P)^2^+120.5462P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2124
_refine_ls_wR_factor_ref         0.2233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1646
_reflns_number_total             2076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00583e2.cif
_cod_data_source_block           cpdc-Dy
_cod_original_cell_volume        955.0(4)
_cod_database_code               7240603
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O Dy'
_shelx_estimated_absorpt_t_max   0.834
_shelx_estimated_absorpt_t_min   0.154
_reflns_odcompleteness_completeness 99.38
_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(O1) = Uanis(O2) = Uanis(C1) = Uanis(C2) = Uanis(C3)
Uanis(O3) = Uanis(C4) = Uanis(C5) = Uanis(C6)
Uanis(O6) = Uanis(O5) = Uanis(C7) = Uanis(C8) = Uanis(C9)
Uanis(O7) = Uanis(O8) = Uanis(O9)
3. Others
 Fixed Sof: H7A(0.5) H7B(0.5) H8A(0.5) H8B(0.5) H9A(0.5) H9B(0.5)
4.a Riding coordinates:
 O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C8(H8)
4.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C9(H9C,H9D)
;
_olex2_submission_special_instructions 'No special instructions were received'