data_5000366
_chemical_formula_moiety         'C208 H152 Mn12 O48, 2(C6H6)'
_chemical_formula_sum            'C220 H174 Mn12 O48'
_chemical_formula_weight         4244.87
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.530(4)
_cell_length_b                   20.531(4)
_cell_length_c                   63.827(13)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    110
_cell_measurement_theta_max      11.19
_cell_measurement_theta_min      8.81
_cell_volume                     26903.3(93)
_diffrn_ambient_temperature      110
_diffrn_measurement_device       'Picker diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1819
_diffrn_reflns_av_sigmaI/netI    0.1584
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17852
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  ?
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8712
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .56
_exptl_crystal_size_min          .52
_refine_diff_density_max         1.969
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.212
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.998
_refine_ls_goodness_of_fit_obs   2.451
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         8617
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.992
_refine_ls_restrained_S_obs      2.400
_refine_ls_R_factor_all          0.2337
_refine_ls_R_factor_obs          0.1556
_refine_ls_shift/esd_max         0.164
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = [\s^2^(Fo^2^)+(0.0600Fo^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3637
_refine_ls_wR_factor_obs         0.3277
_reflns_number_observed          4785
_reflns_number_total             8639
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc
[\s^2^(Fo^2^)+(0.0600Fo^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(Fo^2^)+(0.0600Fo^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               5000366