A carboxylato-supported alkoxo-bridged dimanganese(III) complex: bis(μ-benzoato-<i>O</i>:<i>O</i>')bis[3-(3-methoxysalicylideneamino)propanolato-<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>']dimanganese(III)
Zhang, Cungen; Janiak, Christoph; Acta Crystallographica Section C 57 (2001) 719–720; doi:10.1107/S0108270101005790

data_2012037
_publ_section_title
;A carboxylato-supported alkoxo-bridged dimanganese(III) complex:
 bis(\m-benzoato-<i>O</i>:<i>O</i>')bis[3-(3-methoxysalicylideneamino)propanolato-<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>']dimanganese(III)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              719
_journal_page_last               720
_journal_paper_doi               10.1107/S0108270101005790
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mn2 (C11 H13 NO3 )2 (C7 H5 O2)2 ]'
_chemical_formula_moiety         'C36 H36 Mn2 N2 O10'
_chemical_formula_sum            'C36 H36 Mn2 N2 O10'
_chemical_formula_weight         766.55
_chemical_name_common            '[Mn(vanpa)(benzoato)]~2~'
_chemical_name_systematic
;
bis(\m-benzoato-O:O')-bis(2-(6-methoxy)salicylideneamino
-3-propanolato-N,O'',O''':O''')-dimanganese(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.009(3)
_cell_length_b                   9.333(5)
_cell_length_c                   15.162(5)
_cell_measurement_reflns_used    2959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.75
_cell_volume                     1691.5(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens smart CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0390
_diffrn_reflns_av_sigmaI/netI    .0628
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6242
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    .809
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         .284
_refine_diff_density_min         -.343
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          .0805
_refine_ls_R_factor_gt           .0466
_refine_ls_shift/su_max          -.002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.9800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1160
_reflns_number_gt                2088
_reflns_number_total             2959
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1457.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1691.5(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012037
_cod_database_fobs_code          2012037