Sawsan Salameh; Mohammad Abul-Haj; Miguel Quirós; Juan M. Salas; European Journal of Inorganic Chemistry  (2005) 2779–2782; doi:

data_1101052
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              2779
_journal_page_last               2782
_journal_year                    2005
_chemical_formula_sum            'C40 H72 N40 Ni9 O42'
_chemical_formula_weight         2313.77
_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
_cell_angle_alpha                65.9660(10)
_cell_angle_beta                 83.2870(10)
_cell_angle_gamma                86.0430(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0481(5)
_cell_length_b                   18.2700(8)
_cell_length_c                   21.3860(9)
_cell_measurement_reflns_used    8147
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.22
_cell_volume                     3914.4(3)
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45862
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         281
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_T_max  0.8775
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'greenish blue'
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregularly shaped block'
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         17819
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.269
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2454
_reflns_number_gt                12041
_reflns_number_total             17819
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               1101052