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_7000315
_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         'C56 H56 Au4 Cl4 N2 P4'
_chemical_formula_sum            'C56 H56 Au4 Cl4 N2 P4'
_chemical_formula_weight         1810.57
_chemical_name_common            esf14
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             2008-05-20T16:18:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.140(2)
_cell_length_b                   8.9900(10)
_cell_length_c                   21.390(4)
_cell_measurement_reflns_used    7156
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      5.14
_cell_measurement_wavelength     0.71073
_cell_volume                     2902.7(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_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 Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.648356E-1
_diffrn_orient_matrix_UB_12      -0.228291E-1
_diffrn_orient_matrix_UB_13      -0.34692E-2
_diffrn_orient_matrix_UB_21      0.25407E-2
_diffrn_orient_matrix_UB_22      -0.211572E-1
_diffrn_orient_matrix_UB_23      -0.457231E-1
_diffrn_orient_matrix_UB_31      0.13357E-1
_diffrn_orient_matrix_UB_32      -0.106789
_diffrn_orient_matrix_UB_33      0.98004E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22448
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         0.21
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    10.408
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         5.888
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6119
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+30.7870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                4970
_reflns_number_total             6119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812500g.txt
_cod_data_source_block           esf14
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2902.85(74)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7000315