Preparation, structures and some reactions of novel diynyl complexes of iron and ruthenium.
Bruce, Michael I.; Ellis, Benjamin G.; Gaudio, Maryka; Lapinte, Claude; Melino, Giovanni; Paul, Frédéric; Skelton, Brian W.; Smith, Mark E.; Toupet, Loic; White, Allan H.; Dalton transactions (Cambridge, England : 2003)  (2004) 1601–1609; doi:10.1039/b316297b

data_7013900
_publ_section_title
;
 Preparation, structures and some reactions of novel diynyl complexes
 of iron and ruthenium.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1601
_journal_page_last               1609
_journal_paper_doi               10.1039/b316297b
_journal_year                    2004
_chemical_formula_moiety         'C58 H54 Au1 P3 Ru1, C2 H4 Cl4'
_chemical_formula_sum            'C60 H58 Au Cl4 P3 Ru'
_chemical_formula_weight         1311.89
_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             02-08-01
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.051(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   17.414(2)
_cell_length_b                   17.739(2)
_cell_length_c                   17.806(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.5
_cell_measurement_theta_min      2.6
_cell_volume                     5499.5(11)
_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(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_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  .062
_diffrn_reflns_av_sigmaI/netI    .145
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            115669
_diffrn_reflns_theta_full        37.6
_diffrn_reflns_theta_max         37.6
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_max  .75
_exptl_absorpt_correction_T_min  .65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .14
_refine_diff_density_max         2.486
_refine_diff_density_min         -1.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .976
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     663
_refine_ls_number_reflns         17913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .089
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .044
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .049
_refine_ls_wR_factor_ref         .043
_reflns_d_resolution_high        .582
_reflns_d_resolution_low         12.534
_reflns_Friedel_coverage         0
_reflns_limit_h_max              29
_reflns_limit_h_min              0
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              -30
_reflns_number_gt                17913
_reflns_number_total             28997
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b316297b.txt
_cod_data_source_block           br903
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C60 H58 Au1 Cl4 P3 Ru1'
_cod_database_code               7013900