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_7024059
_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         'C18 H21 Co3 O6 S3 Si'
_chemical_formula_sum            'C18 H21 Co3 O6 S3 Si'
_chemical_formula_weight         634.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-05-16T20:31:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.192(4)
_cell_length_b                   19.192(4)
_cell_length_c                   14.169(3)
_cell_measurement_reflns_used    7230
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.63
_cell_volume                     5218.9(19)
_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      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  .064
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40734
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    2.2
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .08
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+12.7054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                3906
_reflns_number_total             4616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b909708b.txt
_cod_data_source_block           br1174
_cod_original_sg_symbol_Hall     -p_4bc
_cod_original_sg_symbol_H-M      P_42/n:2
_cod_database_code               7024059