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_4323883
_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 (C11H13NO3)2 (C2H3O2)2 (C7H4O3Cl)2 (C4H8O)2'
_chemical_formula_structural     'Mn3 (Hsaladhp)2 (AcO)2 (5-Cl-sal)2 (thf)2'
_chemical_formula_sum            'C48 H56 Cl2 Mn3 N2 O18'
_chemical_formula_weight         1184.67
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.44(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.776(3)
_cell_length_b                   22.182(7)
_cell_length_c                   13.575(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      11
_cell_volume                     2634.7(15)
_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-92
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      293
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5188
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        -8.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'green brown'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      1.47
_exptl_crystal_density_method    'floating method'
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         4649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         0.035
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+1.7402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1104
_refine_ls_wR_factor_obs         0.0957
_reflns_number_observed          3460
_reflns_number_total             4652
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960183j_3.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+1.7402P] 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^)+(0.0375P)^2^+1.7402P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2635(1)
_cod_database_code               4323883