Dendritic (phosphine)gold(i) thiolate complexes: assessment of the molecular size through PGSE NMR studies
Fernández, Eduardo J.; Laguna, Antonio; Monge, Miguel; Montiel, Manuel; Olmos, M. Elena; Pérez, Javier; Sánchez-Forcada, Eva; Dalton Transactions  (2009) 474–480; doi:10.1039/b812500g

data_7000316
_publ_section_title
;
 Dendritic (phosphine)gold(i) thiolate complexes: assessment of the
 molecular size through PGSE NMR studies
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              474
_journal_page_last               480
_journal_paper_doi               10.1039/b812500g
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C84 H84 Au4 N2 O4 P4 S4'
_chemical_formula_sum            'C84 H84 Au4 N2 O4 P4 S4'
_chemical_formula_weight         2225.52
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
?
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-05-20T18:01:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                70.083(2)
_cell_angle_beta                 74.742(2)
_cell_angle_gamma                79.701(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1723(5)
_cell_length_b                   12.2395(4)
_cell_length_c                   17.4731(7)
_cell_measurement_reflns_used    8306
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.85
_cell_measurement_wavelength     0.71073
_cell_volume                     1963.70(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.978232E-1
_diffrn_orient_matrix_UB_12      0.238848E-1
_diffrn_orient_matrix_UB_13      -0.4097E-2
_diffrn_orient_matrix_UB_21      -0.26352E-2
_diffrn_orient_matrix_UB_22      -0.727296E-1
_diffrn_orient_matrix_UB_23      -0.133059E-1
_diffrn_orient_matrix_UB_31      -0.30135E-1
_diffrn_orient_matrix_UB_32      -0.420147E-1
_diffrn_orient_matrix_UB_33      0.608076E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03262
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28826
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         0.21
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    7.687
_exptl_absorpt_correction_T_max  0.5436
_exptl_absorpt_correction_T_min  0.4828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.99
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8945
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0150P)^2^+11.4484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                7643
_reflns_number_total             8945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812500g.txt
_cod_data_source_block           ait15
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000316