Organometallic sulfur complexes: reactivity studies of hydrogen sulfide anion with cobaloximes
Strianese, Maria; Mirra, Silvia; Bertolasi, Valerio; Milione, Stefano; Pellecchia, Claudio; New J. Chem. 39 (2015) 4093–4099; doi:10.1039/C5NJ00206K

data_7054746
_publ_section_title
;
 Organometallic sulfur complexes: reactivity studies of hydrogen sulfide
 anion with cobaloximes
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              4093
_journal_page_last               4099
_journal_paper_doi               10.1039/C5NJ00206K
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C20 H38 Co2 N8 O8 S3, K2, 4(H2 O)'
_chemical_formula_sum            'C20 H46 Co2 K2 N8 O12 S3'
_chemical_formula_weight         882.89
_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-97
_audit_update_record
;
2014-04-28 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.3842(7)
_cell_angle_beta                 108.6656(7)
_cell_angle_gamma                97.8766(8)
_cell_formula_units_Z            2
_cell_length_a                   10.7251(2)
_cell_length_b                   11.4534(2)
_cell_length_c                   16.0740(3)
_cell_measurement_reflns_used    27696
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.30
_cell_volume                     1832.96(6)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27696
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SORTAV (Blessing, Acta Cryst., 1995, A51, 33)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.6477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                8614
_reflns_number_total             10526
_reflns_threshold_expression     'I >2sigma(I)'
_cod_data_source_file            c5nj00206k2.cif
_cod_data_source_block           Co2S3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        1832.95(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054746