Transforming the cube: a tetranuclear cobalt(II) cubane cluster and its transformation to a dimer of dimers
Katsenis, Athanassios D.; Inglis, Ross; Slawin, Alexandra M. Z.; Kessler, Vadim G.; Brechin, Euan K.; Papaefstathiou, Giannis S.; CrystEngComm 11 (2009) 2117–; doi:10.1039/b907546c

data_7201288
_publ_section_title
;
 Transforming the cube: a tetranuclear cobalt(II) cubane cluster and
 its transformation to a dimer of dimers
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2117
_journal_paper_doi               10.1039/b907546c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C72 H72 Co4 N12 O12,(N O3)4,(C H4 O)2'
_chemical_formula_sum            'C74 H80 Co4 N16 O26'
_chemical_formula_weight         1845.26
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.875(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.463(3)
_cell_length_b                   14.090(3)
_cell_length_c                   21.268(4)
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.6039
_cell_measurement_theta_min      21.3646
_cell_volume                     4025.2(15)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53265
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.95
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    7.104
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1200
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6967
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+4.6710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                6320
_reflns_number_total             6967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907546c.txt
_cod_data_source_block           tdk281
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        4025.1(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7201288