Enhancement of Magnetocaloric Effect through Fixation of Carbon Dioxide: Molecular Assembly from Ln<sub>4</sub> to Ln<sub>4</sub> Cluster Pairs.
Wu, Jianfeng; Li, Xiao-Lei; Zhao, Lang; Guo, Mei; Tang, Jinkui; Inorganic chemistry 56 (2017) 4104–4111; doi:10.1021/acs.inorgchem.7b00094

data_4349395
_publ_section_title
;
 Enhancement of Magnetocaloric Effect through Fixation of Carbon Dioxide:
 Molecular Assembly from Ln<sub>4</sub> to Ln<sub>4</sub> Cluster Pairs.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4104
_journal_page_last               4111
_journal_paper_doi               10.1021/acs.inorgchem.7b00094
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C134 H114 Gd8 N8 O42, 2(O)'
_chemical_formula_sum            'C134 H128 Gd8 N8 O44'
_chemical_formula_weight         3812.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-02-18
_audit_creation_method
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Olex2 1.2-beta
(compiled 2016.12.12 svn.r3370 for OlexSys, GUI svn.r5282)
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_cell_angle_alpha                66.0400(10)
_cell_angle_beta                 74.9280(10)
_cell_angle_gamma                66.2440(10)
_cell_formula_units_Z            1
_cell_length_a                   14.6207(11)
_cell_length_b                   17.9294(14)
_cell_length_c                   19.3581(16)
_cell_measurement_reflns_used    4189
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      1.43
_cell_volume                     4216.0(6)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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      273.15
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.965
_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  0.0345
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.973
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21621
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    3.169
_exptl_absorpt_correction_T_max  0.514
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
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_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0684
_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^)+(0.1200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                10145
_reflns_number_total             16090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00094_si_002.cif
_cod_data_source_block           Gd8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4349395
_shelx_shelxl_version_number     2014/7
_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 C(H,H,H) groups
2. Restrained distances
 H37-H38C
 2.39 with sigma of 0.02
 N5-C9 = C11-N6 = N7-C37 = C36-N8
 1.48 with sigma of 0.01
 C38-C37 = C8-C6 = C12-C13 = C39-C40 = C62-C61
 1.52 with sigma of 0.01
 C47-C48 = C54-C55 = C33-C35 = C42-C43 = C9-C11 = C37-C36 = C11-C10
 1.52 with sigma of 0.01
 N7-C38 = C36-C38 = C9-C10 = C10-N6
 2.47 with sigma of 0.02
3. Rigid bond restraints
 C9, C11, C23, C24, N6, C11, C4, C5, C21, C22, C50, C51, N5, C9, C16, C15, C53,
  C54, O5, C20, O4, C19, C26, C25, O18, C47, C49, C50, O6, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C49)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O18) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C11(H11), C37(H37)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C36(H36A,H36B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C14(H14), C15(H15), C16(H16),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32),
  C35(H35), C39(H39), C41(H41), C42(H42), C43(H43), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C63(H63), C64(H64), C65(H65), C66(H66), C67(H67)
5.d Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C13(C14,C15,C16,C17,C18), C21(C22,C23,C24,C25,C26),
 C29(C30,C31,C32,C33,C34), C40(C41,C42,C43,C44,C45), C48(C49,C50,C51,C52,C53),
 C55(C56,C57,C58,C59,C60), C62(C63,C64,C65,C66,C67)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C38(H38A,H38B,
 H38C), C46(H46A,H46B,H46C)
;
_olex2_submission_special_instructions 'No special instructions were received'