Coming full circle: constructing a [Gd6] wheel dimer by dimer and the importance of spin topology
Brechin, Euan K.; Hooper, Thomas N.; Langley, Stuart K.; Gómez-Coca, Silvia; Lorusso, Giulia; Ruiz, Eliseo; Murray, Keith S.; Evangelisti, Marco; Dalton Trans.  (2017) –; doi:10.1039/C7DT02281F

data_7043686
_publ_section_title
;
 Coming full circle: constructing a [Gd6] wheel dimer by dimer and the
 importance of spin topology
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02281F
_journal_year                    2017
_chemical_formula_moiety         'C12 H28 Gd2 N6 O18, 2(C H4 O)'
_chemical_formula_sum            'C14 H36 Gd2 N6 O20'
_chemical_formula_weight         922.99
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2016-12-01 deposited with the CCDC.
2017-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                86.684(3)
_cell_angle_beta                 79.434(3)
_cell_angle_gamma                84.336(3)
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_cell_length_a                   8.2904(3)
_cell_length_b                   8.6272(3)
_cell_length_c                   10.2877(3)
_cell_measurement_reflns_used    8813
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      4.3718
_cell_volume                     719.20(4)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10953
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.234
_diffrn_reflns_theta_min         4.375
_exptl_absorpt_coefficient_mu    30.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_description       plate
_exptl_crystal_F_000             450
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol, diethyl ether'
_exptl_crystal_size_max          0.1721
_exptl_crystal_size_mid          0.1682
_exptl_crystal_size_min          0.0708
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0160P)^2^+8.6839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2488
_reflns_number_total             2630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02281f2.cif
_cod_data_source_block           Gd2
_cod_database_code               7043686
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              62244