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_7058902
_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         'C5 H6 Gd O8, 2(H2 O)'
_chemical_formula_sum            'C5 H10 Gd O10'
_chemical_formula_weight         387.38
_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
_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                96.583(2)
_cell_angle_beta                 97.241(2)
_cell_angle_gamma                95.907(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0605(4)
_cell_length_b                   7.7412(5)
_cell_length_c                   10.4334(7)
_cell_measurement_reflns_used    5277
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.11
_cell_volume                     478.95(5)
_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      298.82
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0180
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6360
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.113
_exptl_absorpt_coefficient_mu    6.969
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.275
_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    2.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+0.8081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2092
_reflns_number_total             2191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04984c2.cif
_cod_data_source_block           2
_cod_database_code               7058902
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.442
_shelx_estimated_absorpt_t_min   0.275
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 C2-H3
 1.896473 with sigma of 0.02
 Gd1-H3
 3.111192 with sigma of 0.02
3.a Free rotating group:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Ternary CH refined with riding coordinates:
 C2(H2)
3.d Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
;
_shelx_res_checksum              34021
_olex2_submission_special_instructions 'No special instructions were received'