A new series of dinuclear Au(i) complexes linked by diethynylpyridine groups
Li, Peiyi; Ahrens, Birte; Bond, Andrew D.; Davies, John E.; Koentjoro, Olivia F.; Raithby, Paul R.; Teat, Simon J.; Dalton Transactions  (2008) 1635–1646; doi:10.1039/b716664h

data_7003506
_publ_section_title
;
 A new series of dinuclear Au(i) complexes linked by diethynylpyridine
 groups
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              1635
_journal_page_last               1646
_journal_paper_doi               10.1039/b716664h
_journal_year                    2008
_chemical_formula_sum            'C44 H32 Au2 N2 P2'
_chemical_formula_weight         1044.59
_chemical_name_common            'Complex 1'
_chemical_name_systematic        'Complex 1'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                74.65(3)
_cell_angle_beta                 83.64(3)
_cell_angle_gamma                71.06(3)
_cell_formula_units_Z            2
_cell_length_a                   8.881(2)
_cell_length_b                   13.638(3)
_cell_length_c                   16.551(3)
_cell_measurement_reflns_used    3749
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1.75
_cell_volume                     1827.8(8)
_computing_cell_refinement       'LSCELL (Clegg, 1997)'
_computing_data_collection       'Bruker SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT version 5.00 (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL PLUS (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       'Bruker AXS Smart 1K CCD diffractometer'
_diffrn_measurement_method       'omega rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68870
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_sigmaI/netI    0.1587
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9084
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.139
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_description       Block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.865
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.326
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3732
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.325
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_obs          0.0817
_refine_ls_shift/esd_max         0.067
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2231
_refine_ls_wR_factor_obs         0.2067
_reflns_number_observed          2053
_reflns_number_total             3749
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b716664h.txt
_cod_data_source_block           cam114a
_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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1827.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003506