Some molecular rods: gold(I) complexes of 1,3-diynes. Crystal structures of Au(CCCCH)(PPh3) and {Cu3(μ-dppm)3}(μ3-I)(μ3-CCCCAuCCCCH)
Michael I. Bruce; Ben C. Hall; Brian W. Skelton; Mark E. Smith; Allan H. White; J. Chem. Soc., Dalton Trans.  (2002) 995–1001; doi:10.1039/b107446f

data_7011095
_publ_section_title
;
 Some molecular rods: gold(I) complexes of 1,3-diynes. Crystal
 structures of Au(CCCCH)(PPh3) and
 {Cu3(\m-dppm)3}(\m3-I)(\m3-CCCCAuCCCCH)
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              995
_journal_page_last               1001
_journal_paper_doi               10.1039/b107446f
_journal_year                    2002
_chemical_formula_sum            'C25.22 H19.93 Au I0.07 P'
_chemical_formula_weight         559.83
_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'
_audit_creation_date             00-09-14
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.2420(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   9.9695(5)
_cell_length_b                   27.8190(10)
_cell_length_c                   15.4860(7)
_cell_measurement_reflns_used    7702
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      3.2
_cell_volume                     4294.9(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .043
_diffrn_reflns_av_sigmaI/netI    .081
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58585
_diffrn_reflns_theta_max         34.14
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.032
_exptl_absorpt_correction_T_max  .70
_exptl_absorpt_correction_T_min  .34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       bar
_exptl_crystal_F_000             2151.68
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .13
_refine_diff_density_max         2.558
_refine_diff_density_min         -2.42
_refine_ls_goodness_of_fit_all   1.184
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     553
_refine_ls_number_reflns         12380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .066
_refine_ls_R_factor_gt           .04
_refine_ls_shift/su_max          .074
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_ref         .048
_reflns_d_resolution_high        .633
_reflns_d_resolution_low         10.327
_reflns_Friedel_coverage         0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              43
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -23
_reflns_number_gt                12380
_reflns_number_total             16831
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b107446f.txt
_cod_data_source_block           br754
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C25.22 H19.93 Au1 I.07 P1'
_cod_database_code               7011095