Nanoscale Cages of Manganese and Nickel with "Rock Salt" Cores
Euan K. Brechin; William Clegg; Mark Murrie; Simon Parsons; Simon J. Teat; Richard E. P. Winpenny; Journal of the American Chemical Society 120 (1998) 7365–7366; doi:10.1021/ja981011j

data_4116793
_publ_section_title
;
 Nanoscale Cages of Manganese and Nickel with "Rock Salt" Cores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7365
_journal_page_last               7366
_journal_paper_doi               10.1021/ja981011j
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         '[Mn18O14(tma)8(OMe)14(MeOH)5(H2O)].1.5MeOH'
_chemical_formula_sum            'C60.5 H142 Mn18 O51.5'
_chemical_formula_weight         2682.66
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.372(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3826(14)
_cell_length_b                   32.075(5)
_cell_length_c                   22.797(3)
_cell_measurement_reflns_used    373
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     11301(3)
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    SHELXS-96
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Station 9.8'
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_wavelength     0.68700
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_sigmaI/netI    0.1214
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            106541
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             5468
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       0.00011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.965
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         25142
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      0.992
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_obs          0.0669
_refine_ls_shift/esd_max         0.026
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1967
_refine_ls_wR_factor_obs         0.1596
_reflns_number_observed          12452
_reflns_number_total             25150
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja981011j_2.cif
_cod_data_source_block           mark
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0962P)^2^+0.0000P] 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^)+( 0.0962P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

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

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        11300.8(23)
_cod_original_formula_sum        'C60.50 H142 Mn18 O51.50'
_cod_database_code               4116793