Ligand substitution behavior of Ru(6)(mu(6)-C)(CO)(17) with unsaturated diphosphines: facile capping of a polyhedral face and photochemically promoted P-C bond cleavage in the cluster Ru(6)(mu(6)-C)(CO)(14)(mu(3)-bpcd).
Kandala, Srikanth; Hammons, Casey; Watson, William H.; Wang, Xiaoping; Richmond, Michael G.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1620–1629; doi:10.1039/b915337c

data_7024335
_publ_section_title
;
 Ligand substitution behavior of Ru(6)(mu(6)-C)(CO)(17) with unsaturated
 diphosphines: facile capping of a polyhedral face and photochemically
 promoted P-C bond cleavage in the cluster
 Ru(6)(mu(6)-C)(CO)(14)(mu(3)-bpcd).
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1620
_journal_page_last               1629
_journal_paper_doi               10.1039/b915337c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C43 H22 O15 P2 Ru6'
_chemical_formula_weight         1446.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                103.363(3)
_cell_angle_beta                 97.888(3)
_cell_angle_gamma                104.350(3)
_cell_formula_units_Z            4
_cell_length_a                   10.9089(18)
_cell_length_b                   16.326(3)
_cell_length_c                   27.660(5)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.58
_cell_volume                     4543.3(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38797
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Dark
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         20237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                13855
_reflns_number_total             20237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915337c.txt
_cod_data_source_block           w1410m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        4543.3(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024335