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_7023936
_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 C43 H41 Mn2 N9 O3 2+, 4 Cl O4 -, H2 O'
_chemical_formula_sum            'C86 H84 Cl4 Mn4 N18 O23'
_chemical_formula_weight         2099.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     charge-flipping
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.692(3)
_cell_angle_beta                 80.838(3)
_cell_angle_gamma                88.509(3)
_cell_formula_units_Z            1
_cell_length_a                   10.7837(3)
_cell_length_b                   11.6961(4)
_cell_length_c                   18.9210(6)
_cell_measurement_reflns_used    11341
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.8253
_cell_measurement_theta_min      3.9354
_cell_volume                     2260.78(13)
_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    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25644
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.99
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    6.248
_exptl_absorpt_correction_T_max  0.8063
_exptl_absorpt_correction_T_min  0.4623
_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    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8930
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0445P)^2^+1.3099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                7758
_reflns_number_total             8930
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt52009a.txt
_cod_data_source_block           1-eb2225
_cod_original_cell_volume        2260.79(12)
_cod_database_code               7023936