New linked and threaded cluster compounds
Johnson, Brian F. G.; Judkins, Catherine M. G.; Matters, Justin M.; Shephard, Douglas S.; Parsons, Simon; Chemical Communications  (2000) 1549–; doi:10.1039/b003291n

data_7115139
_publ_section_title
;
 New linked and threaded cluster compounds
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1549
_journal_paper_doi               10.1039/b003291n
_journal_year                    2000
_chemical_formula_sum            'C42 H39 O22 Ru6'
_chemical_formula_weight         1502.15
_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
_cell_angle_alpha                116.565(3)
_cell_angle_beta                 90.077(3)
_cell_angle_gamma                94.599(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9611(5)
_cell_length_b                   16.6690(10)
_cell_length_c                   18.2217(11)
_cell_measurement_temperature    230(2)
_cell_volume                     2695.1(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    teXsan
_diffrn_ambient_temperature      230(2)
_diffrn_measurement_device       NoniusKappaCCD
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16205
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.711
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         12062
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_obs          0.0692
_refine_ls_shift/esd_max         -0.122
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+14.8710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2188
_refine_ls_wR_factor_obs         0.1701
_reflns_number_observed          7647
_reflns_number_total             12081
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003291n.txt
_cod_data_source_block           bj9961
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+14.8710P] 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^)+(0.0868P)^2^+14.8710P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115139