A novel alb metalloring organic framework with a {Ni12Gd24} cage exhibiting significant magnetocaloric effect
Feng, Ya-Nan; Tian, Chong-Bin; Du, Shaowu; Dalton Trans.  (2017) –; doi:10.1039/C7DT02358H

data_7043743
_publ_section_title
;
 A novel alb metalloring organic framework with a {Ni12Gd24} cage
 exhibiting significant magnetocaloric effect
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02358H
_journal_year                    2017
_chemical_formula_sum            'C72 H124 Gd8 N12 Ni6 O74 S12'
_chemical_formula_weight         4336.80
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-07-20 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   17.551(4)
_cell_length_b                   17.551(4)
_cell_length_c                   12.722(4)
_cell_measurement_reflns_used    10118
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      2.0875
_cell_volume                     3393.8(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'DIAMOND. Version 3.2. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26140
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.820
_exptl_absorpt_coefficient_mu    4.943
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2104
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1300
_exptl_crystal_size_min          0.0400
_platon_squeeze_details
;
The 4 hydroxyl anions and 18 water guest molecules have been included into the formula on the 
basis of these calculations, as well as the EA and TGA analyses
;
_refine_diff_density_max         2.115
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+9.3347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3318
_reflns_number_total             4414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02358h2.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3394.0(19)
_cod_database_code               7043743
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              69933