Temperature- and vapor-induced reversible single-crystal-to-single-crystal transformations of three 2D/3D Gd(III)-organic frameworks exhibiting significant magnetocaloric effects.
Liu, Sui-Jun; Cao, Chen; Yao, Shu-Li; Zheng, Teng-Fei; Wang, Zheng-Xiang; Liu, Chao; Liao, Jin-Sheng; Chen, Jing-Lin; Li, Yun-Wu; Wen, He-Rui; Dalton transactions (Cambridge, England : 2003) 46 (2016) 64–70; doi:10.1039/c6dt03589b

data_7041327
_publ_section_title
;
 Temperature- and vapor-induced reversible
 single-crystal-to-single-crystal transformations of three 2D/3D
 Gd(III)-organic frameworks exhibiting significant magnetocaloric effects.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              64
_journal_page_last               70
_journal_paper_doi               10.1039/c6dt03589b
_journal_volume                  46
_journal_year                    2016
_chemical_formula_sum            'C4 H6 Gd O8'
_chemical_formula_weight         339.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-18 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                111.251(4)
_cell_angle_beta                 98.870(4)
_cell_angle_gamma                114.089(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4211(19)
_cell_length_b                   7.835(2)
_cell_length_c                   8.560(2)
_cell_measurement_reflns_used    14391
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.0
_cell_volume                     395.88(17)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3702
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.391
_exptl_absorpt_correction_T_max  0.3135
_exptl_absorpt_correction_T_min  0.2597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1361
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+1.4657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                1339
_reflns_number_total             1361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03589b2.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
/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 7041327--7041329.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7041327
_exptl_absorpt_correction_rt     1.28