Solvent-induced formation of two gadolinium clusters demonstrating strong magnetocaloric effects and ferroelectric properties.
Wang, Yu-Xia; Xu, Qiutong; Ren, Peng; Shi, Wei; Cheng, Peng; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2228–2233; doi:10.1039/c8dt04267e

data_7048730
_publ_section_title
;
 Solvent-induced formation of two gadolinium clusters demonstrating strong
 magnetocaloric effects and ferroelectric properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2228
_journal_page_last               2233
_journal_paper_doi               10.1039/c8dt04267e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C20 H46 Gd2 N6 O14, 2(N O3)'
_chemical_formula_sum            'C20 H46 Gd2 N8 O20'
_chemical_formula_weight         1033.15
_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     iterative
_audit_creation_date             2018-12-20
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
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2018-12-20 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
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_cell_angle_alpha                101.502(8)
_cell_angle_beta                 96.239(6)
_cell_angle_gamma                97.956(9)
_cell_formula_units_Z            1
_cell_length_a                   8.8005(8)
_cell_length_b                   9.3882(13)
_cell_length_c                   10.6360(6)
_cell_measurement_reflns_used    844.37
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      25.010
_cell_measurement_theta_min      2.239
_cell_volume                     844.37(15)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.00(14)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, single source at offset), Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6543
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.360
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.989
_refine_diff_density_min         -1.902
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0593
_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^)+(0.1222P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5895
_reflns_number_total             6543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04267e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7048730--7048734.cif.'
_cod_database_code               7048730
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.925
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5002(19)
 0.4998(19)
2. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, {H3,H6} of C10
 At 1.2 times of:
  {H3a,H3b} of C3, {H4a,H4b} of C4, {H5a,H5b} of C5, {H6a,H6b} of C6, {H7a,
  H7b} of C7, {H8a,H8b} of C8, {H9a,H9b} of C9, {H10a,H10b} of C10, {H1a,H1b}
  of C1, {H2a,H2b} of C2
3. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 O6-H6
 0.85 with sigma of 0.01
 O1-H1
 0.85 with sigma of 0.01
 C1-H3
 1.905274 with sigma of 0.02
 C3-H6
 1.925577 with sigma of 0.02
 C8-H1
 1.888999 with sigma of 0.02
 Gd1-H1
 2.953529 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b)
;
_shelx_res_checksum              62453
_olex2_submission_special_instructions 'No special instructions were received'