From antiferromagnetic to ferromagnetic exchange in a family of oxime-based Mn(III) dimers: a magneto-structural study.
Barros, Wdeson P.; Inglis, Ross; Nichol, Gary S.; Rajeshkumar, Thayalan; Rajaraman, Gopalan; Piligkos, Stergios; Stumpf, Humberto O.; Brechin, Euan K.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16510–16517; doi:10.1039/c3dt52009a

data_7023939
_publ_section_title
;
 From antiferromagnetic to ferromagnetic exchange in a family of
 oxime-based Mn(III) dimers: a magneto-structural study.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16510
_journal_page_last               16517
_journal_paper_doi               10.1039/c3dt52009a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '2 C49 H45 Mn2 N9 O3 2+, 4 Cl O4 -, C H4 O'
_chemical_formula_sum            'C99 H94 Cl4 Mn4 N18 O23'
_chemical_formula_weight         2265.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     charge-flipping
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4164(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3801(2)
_cell_length_b                   22.7282(4)
_cell_length_c                   19.6458(4)
_cell_measurement_reflns_used    13281
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.6998
_cell_measurement_theta_min      2.8318
_cell_volume                     5038.86(16)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41286
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.8819
_exptl_absorpt_correction_T_min  0.8585
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21d (release 25-05-2012 CrysAlis171 .NET)
(compiled May 25 2012,16:20:25)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         11501
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+3.0460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                8573
_reflns_number_total             11501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt52009a.txt
_cod_data_source_block           4-eb2190
_cod_original_cell_volume        5038.87(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7023939