Seven phenoxido-bridged complexes encapsulated by 8-hydroxyquinoline Schiff base derivatives and β-diketone ligands: single-molecule magnet, magnetic refrigeration and luminescence properties.
Wang, Shi-Yu; Wang, Wen-Min; Zhang, Hong-Xia; Shen, Hai-Yun; Jiang, Li; Cui, Jian-Zhong; Gao, Hong-Ling; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3362–3371; doi:10.1039/c5dt04391c

data_7037874
_publ_section_title
;
 Seven phenoxido-bridged complexes encapsulated by 8-hydroxyquinoline
 Schiff base derivatives and \b-diketone ligands: single-molecule magnet,
 magnetic refrigeration and luminescence properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3362
_journal_page_last               3371
_journal_paper_doi               10.1039/c5dt04391c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C52 H24 Cl2 F24 N4 O10 Tb2'
_chemical_formula_sum            'C52 H24 Cl2 F24 N4 O10 Tb2'
_chemical_formula_weight         1709.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-01 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.345(2)
_cell_length_b                   19.264(4)
_cell_length_c                   13.074(3)
_cell_measurement_reflns_used    8375
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8267
_cell_measurement_theta_min      1.8878
_cell_volume                     2845.7(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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
;
????
;
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
scan:
    Number of images: 90
               Slice: -110.0000 - 70.0000
         Image width: 2.0000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 45.0396
              2theta: -19.9087
scan:
    Number of images: 70
               Slice: -110.0000 - 30.0000
         Image width: 2.0000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 45.0396
              2theta: -19.9087
scan:
    Number of images: 60
               Slice: -110.0000 - 10.0000
         Image width: 2.0000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 45.0396
              2theta: -19.9087
;
_diffrn_measurement_device
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0212
_diffrn_orient_matrix_UB_12      0.0489
_diffrn_orient_matrix_UB_13      -0.0707
_diffrn_orient_matrix_UB_21      0.0243
_diffrn_orient_matrix_UB_22      -0.0408
_diffrn_orient_matrix_UB_23      -0.0209
_diffrn_orient_matrix_UB_31      -0.0634
_diffrn_orient_matrix_UB_32      -0.0174
_diffrn_orient_matrix_UB_33      -0.0397
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29090
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.009
_diffrn_reflns_theta_min         1.888
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.058
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6792
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0349P)^2^+2.1450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5664
_reflns_number_total             6792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04391c2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037869--7037875.cif.
;
_cod_database_code               7037874
_shelx_estimated_absorpt_t_max   0.774
_shelx_estimated_absorpt_t_min   0.614
_diffrn_number_total             7004
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C22-F7 \\sim C22-F8 \\sim C22-F9 \\sim C22-F7' \\sim C22-F8' \\sim C22-F9'
 with sigma of 0.01
 F7-F8 \\sim F7-F9 \\sim F8-F9 \\sim F7'-F8' \\sim F7'-F9' \\sim F8'-F9'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F7') \\sim
Ueq, Uanis(F8') \\sim Ueq, Uanis(F9') \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(F7')=Sof(F8')=Sof(F9')=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C19(H19), C24(H24)
Highest peak    2.06  at  0.6231  0.0937  0.5908  [  1.78 A from O3 ]
Deepest hole   -1.32  at  0.5171  0.1169  0.5007  [  0.87 A from TB1 ]
;
_shelx_res_checksum              1309
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'