Towards a system for the systematic structural study of intermolecular interactions in crystals of transition metal complexes.
Bishop, Michael M.; Lindoy, Leonard F.; Parkin, Andrew; Turner, Peter; Dalton transactions (Cambridge, England : 2003)  (2005) 2563–2571; doi:10.1039/b503381k

data_7008479
_publ_section_title
;
 Towards a system for the systematic structural study of intermolecular
 interactions in crystals of transition metal complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2563
_journal_page_last               2571
_journal_paper_doi               10.1039/b503381k
_journal_year                    2005
_chemical_formula_sum            'C40 H48 N10 Ni O4 S2'
_chemical_formula_weight         855.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                73.819(4)
_cell_angle_beta                 71.650(3)
_cell_angle_gamma                66.708(3)
_cell_formula_units_Z            1
_cell_length_a                   9.927(2)
_cell_length_b                   10.814(2)
_cell_length_c                   11.116(3)
_cell_measurement_reflns_used    966
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.964
_cell_measurement_theta_min      2.526
_cell_volume                     1023.9(4)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;
teXsan for Windows (MSC, 1997)
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII (Johnson,C.K., 1976).
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length
of fibre supported on a thin piece of copper wire
inserted in a copper mounting pin. The crystal was
quenched in a cold nitrogen gas stream from an
Oxford Cryosystems Cryostream.
;
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9445
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0.2
_diffrn_standards_number         110
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian (Coppens et al., 1965)
XPREP (Bruker, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.578
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.394
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4507
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.394
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0200P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                4041
_reflns_number_total             4507
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b503381k.txt
_cod_data_source_block           4b
_cod_original_cell_volume        1024.0(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7008479