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_7012128
_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            'C54 H114 N6 Ni5 O23 S2'
_chemical_formula_weight         1573.18
_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                86.069(3)
_cell_angle_beta                 85.732(3)
_cell_angle_gamma                83.580(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5662(17)
_cell_length_b                   11.7496(17)
_cell_length_c                   27.030(4)
_cell_measurement_reflns_used    2623
_cell_measurement_temperature    150(2)
_cell_volume                     3633.4(9)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.1533
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16312
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.7864
_exptl_absorpt_correction_T_min  0.7386
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.556
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         10434
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1092P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2154
_reflns_number_gt                5699
_reflns_number_total             10434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207631b.txt
_cod_data_source_block           ifn327m
_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        3633.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012128