First example of a tetra-carboxylate bridged dimanganese species
Grirrane, Abdessamad; Pastor, Antonio; Galindo, Agustín; Ienco, Andrea; Mealli, Carlo; Rosa, Patrick; Chemical Communications (Cambridge, United Kingdom)  (2003) 512–513; doi:10.1039/b211886f

data_7103974
_publ_section_title
;
 First example of a tetra-carboxylate bridged dimanganese species
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   4
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              512
_journal_page_last               513
_journal_paper_doi               10.1039/b211886f
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H12 Mn1 N2 O4 S1'
_chemical_formula_sum            'C14 H12 Mn N2 O4 S'
_chemical_formula_weight         359.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2002-10-31T16:09:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.86(2)
_cell_angle_beta                 72.86(3)
_cell_angle_gamma                80.71(3)
_cell_formula_units_Z            2
_cell_length_a                   8.018(3)
_cell_length_b                   9.104(3)
_cell_length_c                   10.484(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_measurement_wavelength     0.71073
_cell_volume                     699.8(5)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.078018
_diffrn_orient_matrix_UB_12      0.095035
_diffrn_orient_matrix_UB_13      0.013436
_diffrn_orient_matrix_UB_21      0.047449
_diffrn_orient_matrix_UB_22      0.051222
_diffrn_orient_matrix_UB_23      -0.09933
_diffrn_orient_matrix_UB_31      -0.093839
_diffrn_orient_matrix_UB_32      -0.038928
_diffrn_orient_matrix_UB_33      -0.023565
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2612
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.1
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.4571
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   2
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+0.4370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2294
_reflns_number_total             2463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            198988.txt
_cod_data_source_block           79b
_cod_original_formula_sum        'C14 H12 Mn1 N2 O4 S1'
_cod_database_code               7103974
_exptl_absorpt_factor_mur        0.275
_exptl_absorpt_correction_t_ave  0.5786
_diffrn_standards_decay_corr_max 1.041
_diffrn_standards_decay_corr_min 0.97