Manganese(II/II/II) and Manganese(III/II/III) Trinuclear Compounds. Structure and Solid and Solution Behavior
Vasilis Tangoulis; Dora A. Malamatari; Kali Soulti; Voula Stergiou; Catherine P. Raptopoulou; Aris Terzis; Themistoklis A. Kabanos; Dimitris P. Kessissoglou; Inorganic Chemistry 35 (1996) 4974–4983; doi:10.1021/ic960183j

data_4323881
_publ_section_title
;
 Manganese(II/II/II) and Manganese(III/II/III) Trinuclear Compounds.
 Structure and Solid and Solution Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4974
_journal_page_last               4983
_journal_paper_doi               10.1021/ic960183j
_journal_volume                  35
_journal_year                    1996
_chemical_formula_analytical
'Mn3 (C11H12NO3Cl)2 (C2H3O2)4 (CH3OH)2 . 4CH3OH'
_chemical_formula_structural     'Mn3 (5-Cl-Hsaladhp)2 (AcO)4 (MeOH)2 . 4MeOH'
_chemical_formula_sum            'C36 H60 Cl2 Mn3 N2 O20'
_chemical_formula_weight         1076.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                76.78(2)
_cell_angle_beta                 81.84(2)
_cell_angle_gamma                85.90(2)
_cell_formula_units_Z            1
_cell_length_a                   9.272(7)
_cell_length_b                   11.046(8)
_cell_length_c                   12.635(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      11
_cell_volume                     1246.0(16)
_computing_cell_refinement       'LEAST UCLA Crystallographic Package'
_computing_data_collection       'COLLECT UCLA Crystallographic Package'
_computing_data_reduction        'REDUCE UCLA Crystallographic Package'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       'profile data from \w 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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4622
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        -0.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  1.13
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'green brown'
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      1.42
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       paralleliped
_exptl_crystal_F_000             559
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0204(31)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_obs          0.0349
_refine_ls_shift/esd_max         -0.033
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.5307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1004
_refine_ls_wR_factor_obs         0.0941
_reflns_number_observed          3790
_reflns_number_total             4380
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960183j_1.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.5307P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.5307P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1245.9(15)
_cod_database_code               4323881