The assembly of pentanuclear nickel(ii) complexes from asymmetric compartmental ligands and bearing ??3-OH bridgesElectronic supplementary information (ESI) available: the molecular structure and crystallographic details for compound 3. See http://www.rsc.org/suppdata/dt/b2/b207631b/
Adams, Harry; Clunas, Scott; Fenton, David E.; Towers, David N.; Journal of the Chemical Society, Dalton Transactions  (2002) 3933–; doi:10.1039/b207631b

data_7012129
_publ_section_title
;
 The assembly of pentanuclear nickel(ii) complexes from asymmetric
 compartmental ligands and bearing ??3-OH bridgesElectronic
 supplementary information (ESI) available: the molecular structure and
 crystallographic details for compound 3. See
 http://www.rsc.org/suppdata/dt/b2/b207631b/
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3933
_journal_paper_doi               10.1039/b207631b
_journal_year                    2002
_chemical_formula_sum            'C46 H76 N6 Ni5 O16'
_chemical_formula_weight         1262.68
_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-97
_cell_angle_alpha                63.504(2)
_cell_angle_beta                 85.667(2)
_cell_angle_gamma                89.991(2)
_cell_formula_units_Z            4
_cell_length_a                   16.1749(15)
_cell_length_b                   20.2038(18)
_cell_length_c                   22.630(2)
_cell_measurement_reflns_used    6274
_cell_measurement_temperature    150(2)
_cell_volume                     6595.0(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_sigmaI/netI    0.2566
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            71023
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.7689
_exptl_absorpt_correction_T_min  0.5860
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.635
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         31542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.635
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                12020
_reflns_number_total             31542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207631b.txt
_cod_data_source_block           ifn322
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        6595.1(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012129