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_4116792
_publ_section_title
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 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_sum            'C108 H122 Cl N22 Ni11 O24'
_chemical_formula_weight         2793.54
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                100.88(3)
_cell_angle_beta                 90.56(4)
_cell_angle_gamma                107.72(2)
_cell_formula_units_Z            2
_cell_length_a                   13.750(5)
_cell_length_b                   15.365(4)
_cell_length_c                   30.695(9)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     6050(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_method       'omega with learnt profile'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_max         60.12
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_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       'plate developed in (101)'
_exptl_crystal_F_000             2882
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           fullcycle
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_refine_ls_number_reflns         14501
_refine_ls_number_restraints     9
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_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_obs          0.0669
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+14.1306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1890
_refine_ls_wR_factor_obs         0.1484
_reflns_number_observed          10093
_reflns_number_total             14715
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja981011j_1.cif
_cod_data_source_block           ni9mhp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+14.1306P] 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^)+(0.0743P)^2^+14.1306P] 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        6050.5(32)
_cod_database_code               4116792