Two GdIII complexes with different structures and magnetocaloric properties induced by metal ion sources
Zheng, Teng-Fei; Tian, Xue-Mei; Wu, Lin-Hui; Liu, Sui-Jun; Yao, Shu-Li; He, Kun-Huan; Huang, Hai-Ping; Liao, Jinsheng; Chen, Jing-Lin; Wen, He-Rui; New Journal of Chemistry 43 (2019) 18445–18450; doi:10.1039/C9NJ04984C

data_7058901
_publ_section_title
;
 Two GdIII complexes with different structures and magnetocaloric
 properties induced by metal ion sources
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18445
_journal_page_last               18450
_journal_paper_doi               10.1039/C9NJ04984C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C8 H12 Gd O12, 2(H2 O)'
_chemical_formula_sum            'C8 H17 Gd O14'
_chemical_formula_weight         494.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-21 deposited with the CCDC.    2019-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.511(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0354(17)
_cell_length_b                   5.9271(10)
_cell_length_c                   11.7386(19)
_cell_measurement_reflns_used    7204
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      3.44
_cell_volume                     695.0(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8225
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.282
_diffrn_reflns_theta_min         3.437
_exptl_absorpt_coefficient_mu    4.851
_exptl_absorpt_correction_T_max  0.365
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         3.753
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1561
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0528P)^2^+3.3229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1484
_reflns_number_total             1561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04984c2.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               7058901
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.389
_shelx_estimated_absorpt_t_min   0.324
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB} of O2W, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H2WA,H2WB} of O2W
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 O1W-H1WA = O1W-H1WB
 0.85 with sigma of 0.01
 C2-H3
 1.922261 with sigma of 0.02
 Gd1-H3
 3.066138 with sigma of 0.02
3.a Free rotating group:
 O2W(H1WA,H1WB,H2WA,H2WB)
3.b Ternary CH refined with riding coordinates:
 C2(H2)
3.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
;
_shelx_res_checksum              7424
_olex2_submission_special_instructions 'No special instructions were received'