A Structural Probe for Organogold(I) Rings and [2]Catenanes
Habermehl, Nicolle C.; Eisler, Dana J.; Kirby, Christopher W.; Yue, Nancy L.-S.; Puddephatt, Richard J.; Organometallics 25 (2006) 2921–2928; doi:10.1021/om0601706

data_4083823
_publ_section_title
;
 A Structural Probe for Organogold(I) Rings and [2]Catenanes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2921
_journal_page_last               2928
_journal_paper_doi               10.1021/om0601706
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C51 H48 Au2 O2 P2, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C52.5 H51 Au2 Cl3 O2 P2'
_chemical_formula_weight         1276.15
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.913(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2933(11)
_cell_length_b                   48.841(4)
_cell_length_c                   16.6524(16)
_cell_measurement_temperature    150(2)
_cell_volume                     9925.7(15)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi/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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.1715
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25008
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    6.170
_exptl_absorpt_correction_T_max  0.8610
_exptl_absorpt_correction_T_min  0.2590
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             4968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.939
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         14596
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/<[>\s^2^(Fo^2^)+(0.0773P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1755
_reflns_number_gt                6709
_reflns_number_total             14596
_reflns_threshold_expression     <;>2sigma(I)
_cod_data_source_file            om0601706si20060221_033848.cif
_cod_data_source_block           complex5a*
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

2026-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C105 H102 Au4 Cl6 O4 P4'
_cod_original_formula_weight         2552.31
_cod_original_formula_moiety         '2(C51 H48 Au2 O2 P2), 3(C H2 Cl2)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        9925.6(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4083823