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_4074746
_publ_section_title
;
 Organometallic Gold(I) and Gold(III) Complexes Containing
 1,3,5-Triaza-7-phosphaadamantane (TPA):&#x00A0; Examples of Water-Soluble
 Organometallic Gold Compounds
;
_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            'C12.5 H22 Au Cl N3 O1.75 P'
_chemical_formula_weight         505.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.489(4)
_cell_length_b                   21.169(4)
_cell_length_c                   18.701(4)
_cell_measurement_reflns_used    23026
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.70
_cell_volume                     6764(3)
_computing_cell_refinement       XCALIBUR2
_computing_data_collection       XCALIBUR2
_computing_data_reduction        'CRYSALIS RED'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'WinGX, 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.577
_diffrn_measured_fraction_theta_max 0.577
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23026
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    8.956
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4416
_exptl_absorpt_correction_type   'multi-scan correction'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.819
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         6899
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+46.4472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                5336
_reflns_number_total             6899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050852dsi20051205_010742.cif
_cod_data_source_block           elena3ps
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        6764(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C12.50 H22 Au Cl N3 O1.75 P'
_cod_database_code               4074746