Novel Gold(I) and Silver(I) Complexes of Phosphorus-1,1,-dithiolates and Molecular Structure of [O,O'-(Bornyl)2PS2]H3NC(CH3)3
Samet Solak; Cemal Aydemir; Mehmet Karakus; Peter Lonnecke; Chemistry Central Journal 7 (2013) 89–; doi:10.1186/1752-153X-7-89

data_1547215
_publ_section_title
;
 Novel Gold(I) and Silver(I) Complexes of Phosphorus-1,1,-dithiolates and
 Molecular Structure of [O,O'-(Bornyl)2PS2]H3NC(CH3)3
;
_journal_name_full               'Chemistry Central Journal'
_journal_page_first              89
_journal_paper_doi               10.1186/1752-153X-7-89
_journal_volume                  7
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C24 H46 N O2 P S2'
_chemical_formula_weight         475.71
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.29440(10)
_cell_length_b                   13.6664(2)
_cell_length_c                   19.4983(2)
_cell_measurement_reflns_used    28353
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.3143
_cell_measurement_theta_min      2.975
_cell_volume                     2743.16(6)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.58 (release 29-01-2010 CrysAlis171 .NET)
        (compiled Jan 29 2010,16:49:25)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.58 (release 29-01-2010 CrysAlis171 .NET)
        (compiled Jan 29 2010,16:49:25)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.58 (release 29-01-2010 CrysAlis171 .NET)
        (compiled Jan 29 2010,16:49:25)
;
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0557502
_diffrn_orient_matrix_UB_12      0.0201267
_diffrn_orient_matrix_UB_13      -0.0160597
_diffrn_orient_matrix_UB_21      -0.0127954
_diffrn_orient_matrix_UB_22      -0.0457825
_diffrn_orient_matrix_UB_23      -0.0157914
_diffrn_orient_matrix_UB_31      -0.0383868
_diffrn_orient_matrix_UB_32      -0.0139825
_diffrn_orient_matrix_UB_33      0.0285515
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56268
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.98374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.58 (release 29-01-2010 CrysAlis171 .NET)
        (compiled Jan 29 2010,16:49:25)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                7367
_reflns_number_total             8360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            13065_2013_613_MOESM2_ESM.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1547215