High-Spin Molecules: Hexanuclear MnIII Clusters with [Mn6O4X4]6+ (X = Cl-, Br-) Face-Capped Octahedral Cores and S= 12 Ground States
Guillem Aromí; Michael J. Knapp; Juan-Pablo Claude; John C. Huffman; David N. Hendrickson; George Christou; Journal of the American Chemical Society 121 (1999) 5489–5499; doi:10.1021/ja983446c

data_5000368
_publ_section_title
;
High-Spin Molecules: Hexanuclear MnIII Clusters with [Mn6O4X4]6+ (X = Cl-,
Br-) Face-Capped Octahedral Cores and S= 12 Ground States
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5489
_journal_page_last               5499
_journal_paper_doi               10.1021/ja983446c
_journal_volume                  121
_journal_year                    1999
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 Cl3 Mn O4'
_chemical_formula_weight         621.825
_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
_cell_angle_beta                 102.689(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.888(3)
_cell_length_b                   8.3476(18)
_cell_length_c                   24.702(5)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    105.15
_cell_measurement_theta_max      11.19
_cell_measurement_theta_min      9.76
_cell_volume                     2793.8(10)
_diffrn_ambient_temperature      20
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5167
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0001
_diffrn_reflns_theta_min         2.58206
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 401
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.7946
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'red/dark brown'
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .22
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.00000003(5)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.4551
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         ?
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.2711
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                3211
_reflns_number_total             4915
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-168C' was changed to '105.15'
- it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C31 H24 Cl3 Mn1 O4'
_cod_database_code               5000368