New insights into the comprehension of the magnetic properties of dinuclear Mn(III) compounds with the general formula [{MnL(NN)}2(μ-O)(μ-n-RC6H4COO)2]X2.
Escriche-Tur, Luis; Font-Bardia, Mercè; Albela, Belén; Corbella, Montserrat; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11753–11764; doi:10.1039/c6dt01097k

data_7039353
_publ_section_title
;
 New insights into the comprehension of the magnetic properties of
 dinuclear Mn(III) compounds with the general formula
 [{MnL(NN)}2(\m-O)(\m-n-RC6H4COO)2]X2.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11753
_journal_page_last               11764
_journal_paper_doi               10.1039/c6dt01097k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C44 H47 Cl Mn2 N4 O10, Cl O4'
_chemical_formula_sum            'C44 H47 Cl2 Mn2 N4 O14'
_chemical_formula_weight         1036.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-18 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.6687(18)
_cell_length_b                   13.5393(9)
_cell_length_c                   28.996(2)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.34
_cell_volume                     9684.6(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61828
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.462(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         12723
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0502P)^2^+0.4158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                10902
_reflns_number_total             12723
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6dt01097k2.cif
_cod_data_source_block           compound_7
_cod_depositor_comments
'Adding full bibliography for 7039349--7039353.cif.'
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7039353