Synthesis, crystal structure and magnetic properties of new dinuclear Mn(III) compounds with 4-ClC6H4COO and 4-BrC6H4COO bridges
Corbella, M; Gomez, V; Garcia, B; Rodriguez, E; Albela, B; Maestro, M A; Inorganica Chimica Acta 376 (2011) 456–462; doi:10.1016/j.ica.2011.07.016

data_1507787
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of new dinuclear
 Mn(III) compounds with 4-ClC6H4COO and 4-BrC6H4COO bridges
;
_journal_issue                   1
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              456
_journal_page_last               462
_journal_paper_doi               10.1016/j.ica.2011.07.016
_journal_volume                  376
_journal_year                    2011
_chemical_formula_moiety
'[C34 H24 Br2 Mn2 N4 O5] 2(Cl O4), C2 H6 O, 0.33C2 H3 N'
_chemical_formula_sum            'C36.67 H31 Br2 Cl2 Mn2 N4.33 O14'
_chemical_formula_weight         1096.92
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   25.4824(6)
_cell_length_b                   25.4824(6)
_cell_length_c                   35.0425(11)
_cell_measurement_reflns_used    17526
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.50
_cell_volume                     19706.4(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            44470
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        -0.20
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  0.6972
_exptl_absorpt_correction_T_min  0.3884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9852
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         10864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0677
_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^)+(0.0598P)^2^+116.7227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                5692
_reflns_number_total             10864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c_3.cif
_cod_data_source_block           Mn2-4BrCl
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        19706.3(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1507787