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_7008478
_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 Cu N10 O4 S2'
_chemical_formula_weight         860.54
_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                74.218(4)
_cell_angle_beta                 71.368(4)
_cell_angle_gamma                66.793(4)
_cell_formula_units_Z            1
_cell_length_a                   9.992(3)
_cell_length_b                   10.823(3)
_cell_length_c                   11.164(3)
_cell_measurement_reflns_used    1002
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.997
_cell_measurement_theta_min      3.344
_cell_volume                     1036.6(5)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;
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 0.886
_diffrn_measured_fraction_theta_max 0.886
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_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            9526
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0.2
_diffrn_standards_number         110
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian (Coppens et al., 1965)
XPREP (Bruker, 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             451
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4527
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^+0.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                3899
_reflns_number_total             4521
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b503381k.txt
_cod_data_source_block           4a
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7008478