Synthesis, structures and anti-malaria activity of some gold(i) phosphine complexes containing seleno- and thiosemicarbazonato ligands.
Molter, Anja; Rust, Jörg; Lehmann, Christian W.; Deepa, Ganesh; Chiba, Peter; Mohr, Fabian; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9810–9820; doi:10.1039/c1dt10885a

data_7016838
_publ_section_title
;
 Synthesis, structures and anti-malaria activity of some gold(i)
 phosphine complexes containing seleno- and thiosemicarbazonato
 ligands.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9810
_journal_page_last               9820
_journal_paper_doi               10.1039/c1dt10885a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C14 H20 N4 Se'
_chemical_formula_weight         323.30
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7398(4)
_cell_length_b                   9.0666(4)
_cell_length_c                   26.1314(12)
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
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_computing_molecular_graphics
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OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)/Bruker'
_diffrn_ambient_temperature      199.85
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details
;
1 omega -4.00 60.00 1.0000 25.9600
omega____ theta____ kappa____ phi______ frames
- 17.9787 36.0000 -43.0000 64
2 omega -93.00 -50.00 1.0000 25.9600
omega____ theta____ kappa____ phi______ frames
- -19.6975 0.0000 -120.0000 43
3 omega 12.00 53.00 1.0000 25.9600
omega____ theta____ kappa____ phi______ frames
- -19.6975 0.0000 -120.0000 41
4 omega -82.00 -43.00 1.0000 25.9600
omega____ theta____ kappa____ phi______ frames
- -19.6975 179.0000 -30.0000 39
;
_diffrn_measurement_device_type
;
Goniometer Xcalibur, detector: Eos (Gemini ultra Mo)
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_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0187473771
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_diffrn_orient_matrix_UB_13      -0.0231145934
_diffrn_orient_matrix_UB_21      0.0306914393
_diffrn_orient_matrix_UB_22      -0.0473004923
_diffrn_orient_matrix_UB_23      -0.0095869433
_diffrn_orient_matrix_UB_31      -0.0695594315
_diffrn_orient_matrix_UB_32      -0.0138726404
_diffrn_orient_matrix_UB_33      -0.0105012798
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            9738
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         29.39
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.77933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                1985
_reflns_number_total             3507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10885a.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3018.3(2)
_cod_database_code               7016838