New tetranuclear manganese clusters with [MnMn(III)] and [MnMn] metallic cores exhibiting low and high spin ground state.
Sobocińska, M; Antkowiak, M.; Wojciechowski, M.; Kamieniarz, G.; Utko, J.; Lis, T.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7303–7311; doi:10.1039/c5dt04869a

data_7038720
_publ_section_title
;
 New tetranuclear manganese clusters with [MnMn(III)] and [MnMn] metallic
 cores exhibiting low and high spin ground state.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7303
_journal_page_last               7311
_journal_paper_doi               10.1039/c5dt04869a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C94 H91 Cl Mn4 N O16, 0.4(C7 H8), 0.6(C2 H3 N)'
_chemical_formula_sum            'C98 H96 Cl Mn4 N1.6 O16'
_chemical_formula_weight         1807.37
_chemical_name_systematic        mars4da
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.74(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.483(5)
_cell_length_b                   14.057(3)
_cell_length_c                   29.614(6)
_cell_measurement_reflns_used    29940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     8694(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59724
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3761
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.390
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         20876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0690P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15370
_reflns_number_total             20876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04869a2.cif
_cod_data_source_block           MARS4DA
_cod_depositor_comments
'Adding full bibliography for 7038720--7038721.cif.'
_cod_original_formula_sum        'C98 H96 Cl Mn4 N1.60 O16'
_cod_database_code               7038720
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.781
_shelxl_version_number           2013-2
_shelx_res_checksum              44606