Thioester-functionalised and oxime-based hexametallic manganese(iii) single-molecule magnets
Rojas-Dotti, Carlos; Martínez-Lillo, José; RSC Adv. 7 (2017) 48841–; doi:10.1039/C7RA09841C

data_7229352
_publ_section_title
;
 Thioester-functionalised and oxime-based hexametallic manganese(iii)
 single-molecule magnets
;
_journal_issue                   77
_journal_name_full               'RSC Adv.'
_journal_page_first              48841
_journal_paper_doi               10.1039/C7RA09841C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C68 H86 Mn6 N12 O26 S2, 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C68 H98 Mn6 N12 O30 S2'
_chemical_formula_weight         1957.34
_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   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-08-14 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                70.674(6)
_cell_angle_beta                 76.151(6)
_cell_angle_gamma                66.098(7)
_cell_formula_units_Z            1
_cell_length_a                   12.6140(10)
_cell_length_b                   13.1455(9)
_cell_length_c                   14.8732(10)
_cell_measurement_reflns_used    5229
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      75.663
_cell_measurement_theta_min      4.350
_cell_volume                     2111.8(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15435
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.098
_diffrn_reflns_theta_min         3.172
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.283
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   CRYSALISPRO
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.204
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.00031(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0733
_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^)+(0.1304P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6689
_reflns_number_total             8543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra09841c2.cif
_cod_data_source_block           compound_1
_cod_database_code               7229352
_shelxl_version_number           2013-4
_shelx_res_checksum              28134