Large magnetic entropy changes in three GdIII coordination polymers containing GdIII chains
Zheng, Teng-Fei; Yao, Shu-Li; Cao, Chen; Liu, Sui-Jun; Hu, Hui-Kang; Zhang, Tao; Huang, Hai-Ping; Liao, Jin-Sheng; Chen, Jing-Lin; Wen, He-Rui; New J. Chem. 41 (2017) 8598–8603; doi:10.1039/C7NJ01463E

data_7056405
_publ_section_title
;
 Large magnetic entropy changes in three GdIII coordination polymers
 containing GdIII chains
;
_journal_issue                   16
_journal_name_full               'New J. Chem.'
_journal_page_first              8598
_journal_page_last               8603
_journal_paper_doi               10.1039/C7NJ01463E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C24 H20 Gd2 N4 O14 S3'
_chemical_formula_weight         999.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-27 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                72.208(2)
_cell_angle_beta                 75.931(2)
_cell_angle_gamma                83.695(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1145(8)
_cell_length_b                   12.2682(10)
_cell_length_c                   12.3933(9)
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4685
_cell_measurement_theta_min      3.0135
_cell_volume                     1419.32(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12388
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.764
_exptl_absorpt_coefficient_mu    4.934
_exptl_absorpt_correction_T_max  0.4386
_exptl_absorpt_correction_T_min  0.3839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         6.216
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0636P)^2^+12.5152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4788
_reflns_number_total             6349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01463e2.cif
_cod_data_source_block           1
_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_database_code               7056405
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              51547