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_7229353
_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         'C70 H98 Mn6 N12 O26 S2, 6(C2 H6 O)'
_chemical_formula_sum            'C82 H134 Mn6 N12 O32 S2'
_chemical_formula_weight         2193.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 97.227(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.9928(4)
_cell_length_b                   13.5588(4)
_cell_length_c                   23.5059(6)
_cell_measurement_reflns_used    18669
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.477
_cell_measurement_theta_min      3.118
_cell_volume                     5056.6(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            105047
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.184
_diffrn_reflns_theta_min         2.742
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   CRYSALISPRO
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.055
_refine_diff_density_max         3.201
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         15377
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0751
_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^)+(0.0723P)^2^+21.0393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11408
_reflns_number_total             15377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra09841c2.cif
_cod_data_source_block           compound_2
_cod_database_code               7229353
_shelxl_version_number           2013-4
_shelx_res_checksum              44754