Syntheses and molecular structures of some tricobalt carbonyl clusters containing 2,4,6-trimethyl-1,3,5-trithiane.
Bruce, Michael I.; Zaitseva, Natasha N.; Skelton, Brian W.; White, Allan H.; Fox, Mark A.; Low, Paul J.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1222–1234; doi:10.1039/b909708b

data_7024058
_publ_section_title
;
 Syntheses and molecular structures of some tricobalt carbonyl clusters
 containing 2,4,6-trimethyl-1,3,5-trithiane.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1222
_journal_page_last               1234
_journal_paper_doi               10.1039/b909708b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C13 H13 Co3 O6 S3'
_chemical_formula_sum            'C13 H13 Co3 O6 S3'
_chemical_formula_weight         538.2
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-05-16T18:56:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.181(2)
_cell_length_b                   14.934(2)
_cell_length_c                   9.1039(9)
_cell_measurement_reflns_used    7307
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      2.62
_cell_volume                     1928.0(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    OrtepII
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17303
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    2.9
_exptl_absorpt_correction_T_max  .593
_exptl_absorpt_correction_T_min  .375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .18
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.6672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                2178
_reflns_number_total             2498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b909708b.txt
_cod_data_source_block           br1162
_cod_original_sg_symbol_Hall     -p_2ac_2n
_cod_original_sg_symbol_H-M      P_n_m_a
_cod_database_code               7024058