Synthesis and characterisation of [Ru6C(CO)14] cluster complexes of some [2.2]- and [2.2.2]-cyclophane ligands
Schooler, Paul; Johnson, Brian F. G.; Scaccianoce, Laura; Tregonning, Rosemary; Journal of the Chemical Society, Dalton Transactions  (1999) 2743–; doi:10.1039/a903103k

data_7027478
_publ_section_title
;
 Synthesis and characterisation of [Ru6C(CO)14] cluster complexes of some
 [2.2]- and [2.2.2]-cyclophane ligands
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2743
_journal_paper_doi               10.1039/a903103k
_journal_year                    1999
_chemical_formula_sum            'C32 H18 Cl2 O14 Ru6'
_chemical_formula_weight         1303.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                95.940(10)
_cell_angle_beta                 97.710(10)
_cell_angle_gamma                102.340(10)
_cell_formula_units_Z            2
_cell_length_a                   11.433(2)
_cell_length_b                   17.780(2)
_cell_length_c                   9.4670(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1845.5(4)
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5107
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.604
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_F_000             1240
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4775
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.416
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_obs          0.0502
_refine_ls_shift/esd_max         -0.064
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+28.2645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1979
_refine_ls_wR_factor_obs         0.1229
_reflns_number_observed          3262
_reflns_number_total             4815
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903103ksup1.cif
_cod_data_source_block           bj9635
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+28.2645P] 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^)+(0.0610P)^2^+28.2645P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7027478