C21H31N4NiO6.50S2
Smith, Paul D.; Light, Mark E.; Hursthouse, Michael B.; Crystal Structure Report Archive  (2003) 1215–; doi:

data_1519561
_publ_section_title
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 C21H31N4NiO6.50S2
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1215
_journal_year                    2003
_chemical_formula_moiety         'C21 H22 N4 NI O2 S2, 4.5(H2 O)'
_chemical_formula_sum            'C21 H31 N4 Ni O6.5 S2'
_chemical_formula_weight         566.33
_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                74.385(2)
_cell_angle_beta                 83.143(3)
_cell_angle_gamma                82.030(4)
_cell_formula_units_Z            4
_cell_length_a                   8.2431(5)
_cell_length_b                   17.0179(11)
_cell_length_c                   19.4384(12)
_cell_measurement_reflns_used    159895
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2591.2(3)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
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'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
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_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Watkin, Pearce 1995)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       '\w and \f scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39020
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_correction_T_min  0.8700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (R. H. Blessing, Acta Cryst. A51 '
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1119P)^2^+8.9352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                6418
_reflns_number_total             9082
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-1215.cif
_cod_data_source_block           s92
_cod_depositor_comments
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Citation :
Smith, Paul D. and Light, Mark E. and Hursthouse, Michael B. (2003) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1215)

More at:
http://ecrystals.chem.soton.ac.uk/1215/
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_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H31 N4 Ni O6.50 S2'
_cod_database_code               1519561