Four Cubes and An Octahedron: A Nickel-Sodium Supracage Assembly
Brechin, Euan K.; Gould, Robert O.; Harris, Steven G.; Parsons, Simon; Winpenny, Richard E. P.; Journal of the American Chemical Society 118 (1996) 11293–11294; doi:10.1021/ja962356+

data_4117208
_publ_section_title
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 Four Cubes and An Octahedron: A Nickel-Sodium Supracage Assembly
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_journal_coden_ASTM              JACSAT
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11293
_journal_page_last               11294
_journal_paper_doi               10.1021/ja962356+
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C153.12 H214.32 Cl4 N4 Na6 Ni16 O97.04'
_chemical_formula_weight         4882.77
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 108.83(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.999(16)
_cell_length_b                   13.163(9)
_cell_length_c                   30.994(25)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     11584(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.3205
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_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_type   Difabs
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             5035
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.650
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.093
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_refine_ls_number_reflns         8731
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_refine_ls_R_factor_obs          0.0917
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1569P)^2^+96.2637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3282
_refine_ls_wR_factor_obs         0.2267
_reflns_number_observed          5282
_reflns_number_total             8811
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9623562B.cif
_cod_data_source_block           compound1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1569P)^2^+96.2637P] 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^)+(0.1569P)^2^+96.2637P] 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        11583.8(137)
_cod_database_code               4117208