Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; Personal communication to COD  (2011) –; doi:

data_3500006
_journal_name_full               'Personal communication to COD'
_journal_year                    2011
_chemical_formula_sum            'C30 H54 N14 Ni O3 S'
_chemical_formula_weight         749.60
_chemical_name_systematic
; 
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;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.370(3)
_cell_length_b                   18.304(4)
_cell_length_c                   13.372(3)
_cell_measurement_temperature    295(2)
_cell_volume                     3762.0(14)
_computing_cell_refinement       'DENZO-SMN (Enraf Nonius)'
_computing_data_collection       'Collect (Enraf Nonius)'
_computing_data_reduction        'DENZO-SMN (Enraf Nonius)'
_computing_molecular_graphics    'SHELXTL v5.1 IRIX'
_computing_publication_material  'SHELXTL v5.1 IRIX'
_computing_structure_refinement  'SHELXTL v5.1 IRIX'
_computing_structure_solution    'SHELXTL v5.1 IRIX'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Nonius KappaCCD Diffractometer'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3906
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.005
_refine_ls_goodness_of_fit_obs   1.148
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         3906
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_obs          0.0636
_refine_ls_shift/esd_max         0.077
_refine_ls_shift/esd_mean        0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+0.4984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1673
_refine_ls_wR_factor_obs         0.1386
_reflns_number_observed          2242
_reflns_number_total             3906
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            nidah_alta.cif
_cod_data_source_block           ni7oxo21
_cod_original_cell_volume        3761.8(13)
_cod_database_code               3500006