Acetylide generation and coupling on electron-rich Ru3 clusters
Low, Paul J.; Hayes, Tim M.; Udachin, Konstantin A.; Goeta, Andres E.; Howard, Judith A. K.; Enright, Gary D.; Carty, Arthur J.; Journal of the Chemical Society, Dalton Transactions  (2002) 1455–; doi:10.1039/b108626j

data_7702730
_publ_section_title
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 Acetylide generation and coupling on electron-rich Ru3 clusters
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1455
_journal_paper_doi               10.1039/b108626j
_journal_year                    2002
_chemical_formula_sum            'C45 H34 O7 P2 Ru3'
_chemical_formula_weight         1051.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.4710(10)
_cell_angle_beta                 75.5390(10)
_cell_angle_gamma                61.1850(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7431(6)
_cell_length_b                   12.7649(6)
_cell_length_c                   16.5142(7)
_cell_measurement_temperature    173(2)
_cell_volume                     2180.69(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26030
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.147
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         11214
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.780
_refine_ls_shift/su_mean         0.083
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.3424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                8937
_reflns_number_total             11214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108626j.txt
_cod_data_source_block           pjl56
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.3424P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.3424P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702730