Accidentally on purpose: construction of a ferromagnetic, oxime-based [Mn(III)(2)] dimer.
Inglis, Ross; Houton, Edel; Liu, Junjie; Prescimone, Alessandro; Cano, Joan; Piligkos, Stergios; Hill, Stephen; Jones, Leigh F.; Brechin, Euan K.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9999–10006; doi:10.1039/c1dt11118c

data_7016942
_publ_section_title
;
 Accidentally on purpose: construction of a ferromagnetic, oxime-based
 [Mn(III)(2)] dimer.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9999
_journal_page_last               10006
_journal_paper_doi               10.1039/c1dt11118c
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'Ross Inglis'
_chemical_formula_moiety         '[Mn2Zn2(Ph-SaOH)4(Ph-SaO)2(hmp)2].3.6MeCN'
_chemical_formula_sum            'C97.2 H80.8 Mn2 N11.6 O14 Zn2'
_chemical_formula_weight         1875.99
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-04-22
_audit_creation_method           CRYSTALS_ver_14.05
_cell_angle_alpha                65.129(4)
_cell_angle_beta                 75.544(3)
_cell_angle_gamma                83.928(3)
_cell_formula_units_Z            1
_cell_length_a                   13.0797(4)
_cell_length_b                   13.1844(6)
_cell_length_c                   14.1897(6)
_cell_measurement_reflns_used    23461
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      73.8891
_cell_measurement_theta_min      3.4867
_cell_volume                     2149.76(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100.0
_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  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34750
_diffrn_reflns_theta_full        69.611
_diffrn_reflns_theta_max         74.054
_diffrn_reflns_theta_min         3.490
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             967.200
_exptl_crystal_recrystallization_method
;
Slow evaporation of a MeCN solution
;
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1292
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8084
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.0018351
_refine_ls_shift/su_mean         3.9349730
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
18.5 15.9 18.1 8.32 1.80
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0437
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0432
_reflns_limit_h_max              16
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                8084
_reflns_number_total             8494
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.00
_oxford_diffrn_Wilson_scale      0.06
_oxford_refine_ls_r_factor_ref   0.0423
_oxford_refine_ls_scale          4.589(7)
_oxford_reflns_number_all        8494
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'eb0197 in P-1'
_cod_data_source_file            c1dt11118c.txt
_cod_data_source_block           eb0197
_cod_original_cell_volume        2149.75(17)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C97.20 H80.80 Mn2 N11.60 O14 Zn2'
_cod_database_code               7016942