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_7010202
_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_formula_sum            'C28 H12 O12 Ru4'
_chemical_formula_weight         944.66
_chemical_name_systematic
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 ?
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_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'
_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                 107.870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.748(3)
_cell_length_b                   18.891(4)
_cell_length_c                   15.778(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     3049.0(12)
_computing_cell_refinement       'Rigaku AFC5R data collection software'
_computing_data_collection       'Rigaku AFC5R data collection software'
_computing_data_reduction        'Riagku AFC5R data collection software'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5R four-circle diffractometer'
_diffrn_measurement_method       'Omega/2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5672
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_description       Block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'riding atoms'
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_refine_ls_number_reflns         5358
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_refine_ls_R_factor_obs          0.0443
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2145
_refine_ls_wR_factor_obs         0.0927
_reflns_number_observed          3298
_reflns_number_total             5370
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006810l.txt
_cod_data_source_block           pr9609
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0363P)^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^)+(0.0363P)^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 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010202