Synthesis, crystal structure and magnetic properties of a trinuclear phenolate bridged manganese complex containing Mn(II)-Mn(III) ions
Bikas, Rahman; Hosseini-Monfared, Hassan; Sanchiz, Joaquin; Siczek, Milosz; Lis, Tadeusz; RSC Advances  (2014) –; doi:10.1039/C4RA05964F

data_7217313
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of a trinuclear
 phenolate bridged manganese complex containing Mn(II)-Mn(III) ions
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA05964F
_journal_year                    2014
_chemical_formula_moiety
'C57 H52 Mn3 O13 S4, 0.875(C H4 O), 0.125(O H2)'
_chemical_formula_sum            'C57.875 H55.75 Mn3 O14 S4'
_chemical_formula_weight         1268.33
_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
_cell_angle_alpha                86.49(5)
_cell_angle_beta                 88.31(5)
_cell_angle_gamma                89.30(5)
_cell_formula_units_Z            4
_cell_length_a                   13.263(5)
_cell_length_b                   19.962(8)
_cell_length_c                   21.953(9)
_cell_measurement_reflns_used    5669
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.45
_cell_volume                     5798(4)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        CrysAlisRED
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Xcalibur PX with Onyx CCD'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_av_unetI/netI     0.2929
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47778
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.557
_diffrn_reflns_theta_min         2.446
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED (Oxford Diffraction,
2003), analytical numeric
absorption using a multifaceted
crystal model
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1407
_refine_ls_number_reflns         22944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.2269
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0550P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.2006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7888
_reflns_number_total             22944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra05964f1.cif
_cod_data_source_block           bmnso2a0
_cod_database_code               7217313
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.943
_shelxl_version_number           2013-2