Two unique star-like [MnIVMnIII2LnIII] clusters: magnetic relaxation phenomena
Tziotzi, Thomais G.; Siczek, Milosz; Lis, Tadeusz; Inglis, Ross; Milios, Constantinos J.; RSC Adv.  (2016) –; doi:10.1039/C6RA09066D

data_7225037
_publ_section_title
;
 Two unique star-like [MnIVMnIII2LnIII] clusters: magnetic relaxation
 phenomena
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA09066D
_journal_year                    2016
_chemical_formula_moiety
' C77.80 H80.40 Gd Mn3 N5 O16.80 S, 0.5(Cl O4),0.5(N O3),1.8(C H4 O),0.6(H2 O)'
_chemical_formula_sum            'C79.6 H88.8 Cl0.5 Gd Mn3 N5.5 O22.7 S'
_chemical_formula_weight         1857.61
_chemical_name_systematic
;
 ?
;
_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-2013
_audit_update_record
;
2016-03-24 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                70.68(4)
_cell_angle_beta                 84.13(4)
_cell_angle_gamma                68.67(3)
_cell_formula_units_Z            2
_cell_length_a                   16.077(7)
_cell_length_b                   16.201(7)
_cell_length_c                   18.740(8)
_cell_measurement_reflns_used    11128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.8
_cell_volume                     4290(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur with Ruby CCD'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32407
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.561
_diffrn_reflns_theta_min         2.769
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.692
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         21792
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0639
_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^)+(0.1000P)^2^+4.7085P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.2008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14826
_reflns_number_total             21792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra09066d2.cif
_cod_data_source_block           tt552a
_cod_original_formula_sum        'C79.60 H88.80 Cl0.50 Gd Mn3 N5.50 O22.70 S'
_cod_database_code               7225037
_shelx_estimated_absorpt_t_min   0.591
_shelx_estimated_absorpt_t_max   0.780
_shelxl_version_number           2013-2
_shelx_res_checksum              9315