Novel coordination modes of partially hydrogenated diyne ligands on metal carbonyl clusters †
Clarke, Lionel P.; Davies, John E.; Raithby, Paul R.; Shields, Gregory P.; Journal of the Chemical Society, Dalton Transactions  (2000) 4527–; doi:10.1039/b006810l

data_7010201
_publ_section_title
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 Novel coordination modes of partially hydrogenated diyne ligands on
 metal carbonyl clusters&#x200A;&#x2020;
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_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4527
_journal_paper_doi               10.1039/b006810l
_journal_year                    2000
_chemical_compound_source        'dichloromethane/hexane at -30 deg. C.'
_chemical_formula_sum            'C28 H12 O12 Ru4'
_chemical_formula_weight         944.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.012(4)
_cell_length_b                   9.359(2)
_cell_length_c                   34.315(7)
_cell_measurement_temperature    293(2)
_cell_volume                     6106(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4062
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_F_000             3616
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.020
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4048
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.366
_refine_ls_restrained_S_obs      1.020
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_obs          0.0602
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+103.1155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2325
_refine_ls_wR_factor_obs         0.1438
_reflns_number_observed          2877
_reflns_number_total             4062
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006810l.txt
_cod_data_source_block           lpc108c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+103.1155P] 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^)+(0.0646P)^2^+103.1155P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        6105.8(22)
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7010201