Organometallic Gold(I) and Gold(III) Complexes Containing 1,3,5-Triaza-7-phosphaadamantane (TPA): Examples of Water-Soluble Organometallic Gold Compounds
Mohr, Fabian; Cerrada, Elena; Laguna, Mariano; Organometallics 25 (2006) 644–; doi:10.1021/om050852d

data_4074747
_publ_section_title
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 Organometallic Gold(I) and Gold(III) Complexes Containing
 1,3,5-Triaza-7-phosphaadamantane (TPA):&#x00A0; Examples of Water-Soluble
 Organometallic Gold Compounds
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_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              644
_journal_paper_doi               10.1021/om050852d
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C24 H12 Au F15 N3 P'
_chemical_formula_weight         855.30
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.12(3)
_cell_angle_beta                 76.88(3)
_cell_angle_gamma                71.28(3)
_cell_formula_units_Z            4
_cell_length_a                   10.256(2)
_cell_length_b                   13.206(3)
_cell_length_c                   20.794(4)
_cell_measurement_reflns_used    24589
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.02
_cell_measurement_theta_min      3.73
_cell_volume                     2577.1(11)
_computing_cell_refinement       XCALIBUR2
_computing_data_collection       XCALIBUR2
_computing_data_reduction        'CRYSALIS RED'
_computing_molecular_graphics    'XP, SHELXTL v. 4.2 (Siemens)'
_computing_publication_material  'WinGX, 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.853
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24589
_diffrn_reflns_theta_full        32.02
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    5.902
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7609
_exptl_absorpt_correction_type   'multi-scan correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.25
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_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+3.8493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                13805
_reflns_number_total             15308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050852dsi20051205_010809.cif
_cod_data_source_block           elena4ps
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2577.1(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074747