Multifunctional luminescent magnetic cryocooler in a Gd<sub>5</sub>Mn<sub>2</sub> pyramidal complex.
Huang, Wei; Huang, Shuaidan; Zhang, Ming; Chen, Yancong; Zhuang, Gui-Lin; Li, Yao; Tong, Ming-Liang; Yong, Juan; Li, Yujie; Wu, Dayu; Chemical communications (Cambridge, England) 54 (2018) 4104–4107; doi:10.1039/c8cc00433a

data_7121297
_publ_section_title
;
 Multifunctional luminescent magnetic cryocooler in a
 Gd<sub>5</sub>Mn<sub>2</sub> pyramidal complex.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4104
_journal_page_last               4107
_journal_paper_doi               10.1039/c8cc00433a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C56 H98 Cl5 Gd5 Mn2 N4 O36'
_chemical_formula_weight         2476.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-01-18 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.092(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.495(4)
_cell_length_b                   13.471(2)
_cell_length_c                   23.632(4)
_cell_measurement_reflns_used    9032
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.76
_cell_volume                     8433(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1693
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23371
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.696
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.405
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_description       block
_exptl_crystal_F_000             4820
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         3.114
_refine_diff_density_min         -3.046
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0820P)^2^+77.9779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6814
_reflns_number_total             7425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00433a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7121297.cif.'
_cod_database_code               7121297
_shelx_estimated_absorpt_t_min   0.418
_shelx_estimated_absorpt_t_max   0.444
_shelxl_version_number           2014/6
_shelx_res_checksum              39598