Coordination polymers of gold(i) with dithiolate and diphosphine ligands
Hunks, William J.; Jennings, Michael C.; Puddephatt, Richard J.; Chemical Communications  (2002) 1834–; doi:10.1039/b204992a

data_7114505
_publ_section_title
;
 Coordination polymers of gold(i) with dithiolate and diphosphine ligands
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1834
_journal_paper_doi               10.1039/b204992a
_journal_year                    2002
_chemical_formula_sum            'C44 H38 Au2 Cl4 O6 P2 S2'
_chemical_formula_weight         1324.54
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 98.642(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8337(8)
_cell_length_b                   8.3956(4)
_cell_length_c                   19.2351(10)
_cell_measurement_temperature    294(2)
_cell_volume                     2368.3(2)
_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      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.096
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25101
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    6.614
_exptl_absorpt_correction_T_max  0.7872
_exptl_absorpt_correction_T_min  0.3513
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick petal'
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.722
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.861
_refine_ls_shift/su_mean         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+3.2079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                2940
_reflns_number_total             4662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204992a.txt
_cod_data_source_block           4a
_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/RSC/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 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7114505