Magneto-structural correlations in dinuclear Mn(iii) compounds with formula [{Mn(L)(NN)}(μ-O)(μ-2-RC(6)H(4)COO)(2){Mn(L')(NN)}](n+).
Gómez, Verónica; Corbella, Montserrat; Roubeau, Olivier; Teat, Simon J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11968–11975; doi:10.1039/c1dt11242b

data_7017390
_publ_section_title
;
 Magneto-structural correlations in dinuclear Mn(iii) compounds with
 formula [{Mn(L)(NN)}(\m-O)(\m-2-RC(6)H(4)COO)(2){Mn(L')(NN)}](n+).
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_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11968
_journal_page_last               11975
_journal_paper_doi               10.1039/c1dt11242b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C38 H24 Cl2 Mn2 N6 O11'
_chemical_formula_weight         921.41
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.432(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.849(7)
_cell_length_b                   25.673(6)
_cell_length_c                   12.600(3)
_cell_measurement_reflns_used    1878
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      2.59
_cell_volume                     10388(4)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17089
_diffrn_reflns_theta_full        22.92
_diffrn_reflns_theta_max         22.92
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5510
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                3389
_reflns_number_total             5510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11242b.txt
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7017390