Synthesis, structure and properties of {M4O4} cubanes containing nickel(II) and cobalt(II).
Isele, Katharina; Gigon, Fabienne; Williams, Alan F.; Bernardinelli, Gérald; Franz, Patrick; Decurtins, Silvio; Dalton transactions (Cambridge, England : 2003)  (2007) 332–341; doi:10.1039/b614424a

data_7004991
_publ_section_title
;
 Synthesis, structure and properties of {M4O4} cubanes containing
 nickel(II) and cobalt(II).
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              332
_journal_page_last               341
_journal_paper_doi               10.1039/b614424a
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C90 H122 Cl4 Co4 N16 O33'
_chemical_formula_sum            'C90 H122 Cl4 Co4 N16 O33'
_chemical_formula_weight         2333.8
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
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_audit_creation_date             2000-02-03
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2003-12-16
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   19.1066(12)
_cell_length_b                   23.3433(10)
_cell_length_c                   23.6269(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.15
_cell_volume                     10537.9(11)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
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_computing_structure_solution    SIR97
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_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .069
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_full        25.9
_diffrn_reflns_theta_max         25.9
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .806
_exptl_absorpt_correction_T_max  .9316
_exptl_absorpt_correction_T_min  .8558
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
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_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         .465
_refine_diff_density_min         -.357
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -.01(2)
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.51(2)
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_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0003(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .037
_reflns_number_gt                5838
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_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b614424a.txt
_cod_data_source_block           ILSE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2221'
_cod_database_code               7004991