High yield synthesis and crystal structures of the Ru6‒Sn cluster compounds [Ru6C(CO)16SnCl2] and [Ru6C(CO)16SnCl3]−
Hermans, Sophie; Johnson, Brian F. G.; Chemical Communications  (2000) 1955–; doi:10.1039/b004585n

data_7115171
_publ_section_title
;
 High yield synthesis and crystal structures of the Ru6--Sn cluster
 compounds [Ru6C(CO)16SnCl2] and [Ru6C(CO)16SnCl3]&#x2212;
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1955
_journal_paper_doi               10.1039/b004585n
_journal_year                    2000
_chemical_formula_sum            'C17 Cl2 O16 Ru6 Sn'
_chemical_formula_weight         1256.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 90.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.740(6)
_cell_length_b                   16.500(7)
_cell_length_c                   20.941(9)
_cell_measurement_temperature    180(2)
_cell_volume                     5783(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    teXsan
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       RAXIS-IIC
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9762
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    4.153
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.885
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       0.00185(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_obs          0.0330
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0057P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0624
_refine_ls_wR_factor_obs         0.0601
_reflns_number_observed          4270
_reflns_number_total             5103
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004585n.txt
_cod_data_source_block           bj9918
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0057P)^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^)+(0.0057P)^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 
;
_cod_original_cell_volume        5783.3(41)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7115171