A Gd-based borate-carbonate framework exhibiting a large magnetocaloric effect at a low magnetic field.
Liu, Bo-Liang; Xu, Qiao-Fei; Long, La-Sheng; Zheng, Lan-Sun; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12831–12834; doi:10.1039/d1dt02624k

data_7708313
_publ_section_title
;
 A Gd-based borate-carbonate framework exhibiting a large magnetocaloric
 effect at a low magnetic field.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12831
_journal_page_last               12834
_journal_paper_doi               10.1039/d1dt02624k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C H4 B Gd O7'
_chemical_formula_sum            'C H4 B Gd O7'
_chemical_formula_weight         296.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2021-03-30
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-31 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1685(4)
_cell_length_b                   8.8840(6)
_cell_length_c                   9.1876(7)
_cell_measurement_reflns_used    1745
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      72.7490
_cell_measurement_theta_min      7.7780
_cell_volume                     503.49(6)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2797
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        64.972
_diffrn_reflns_theta_max         64.972
_diffrn_reflns_theta_min         7.179
_exptl_absorpt_coefficient_mu    85.215
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.906
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         457
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+1.2755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                382
_reflns_number_total             457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02624k2.cif
_cod_data_source_block           1_pl
_cod_depositor_comments          'Adding full bibliography for 7708313.cif.'
_cod_database_code               7708313
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1-H1
 0.87 with sigma of 0.01
 H1_$2-H1_$1
 2.1 with sigma of 0.05
 H1_$3-H2
 2.15 with sigma of 0.05
 O2-H2
 0.85 with sigma of 0.05
 H2-H2_$4
 2.15 with sigma of 0.05
 Gd1-H1
 3.296649 with sigma of 0.02
 B1-H1
 1.949267 with sigma of 0.02
3. Rigid bond restraints
 O3, C1, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
B1 \\sim C1 \\sim O3 \\sim O4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.2 and sigma
for terminal atoms of 0.4
;
_shelx_res_checksum              74659
_shelx_hkl_checksum              49813
_olex2_submission_special_instructions 'No special instructions were received'