A facile reaction of Sb2S3 with [CpCr(CO)3]2: formation of a novel tetrachromium complex [CpCr(CO)3]4(Sb2S)
Goh, Lai Yoong; Chen, Wei; Wong, Richard C. S.; Chemical Communications  (1999) 1481–; doi:10.1039/a903616d

data_7110583
_publ_section_title
;
 A facile reaction of Sb2S3 with [CpCr(CO)3]2: formation of a novel
 tetrachromium complex [CpCr(CO)3]4(Sb2S)
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1481
_journal_paper_doi               10.1039/a903616d
_journal_year                    1999
_chemical_formula_moiety         '[(C~5~H~5~)(CO)~3~Cr]~4~Sb~2~S'
_chemical_formula_sum            'C32 H20 Cr4 O12 S Sb2'
_chemical_formula_weight         1080.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.181(5)
_cell_length_b                   12.400(4)
_cell_length_c                   15.209(8)
_cell_measurement_temperature    300(2)
_cell_volume                     3654(2)
_computing_cell_refinement       Nonius
_computing_data_collection       Nonius
_computing_data_reduction        MolEN
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-scan
_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  0.1140
_diffrn_reflns_av_sigmaI/netI    0.2999
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6573
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.05
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.722
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.864
_refine_ls_goodness_of_fit_obs   1.191
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_restrained_S_obs      1.191
_refine_ls_R_factor_all          0.2016
_refine_ls_R_factor_obs          0.0836
_refine_ls_shift/esd_max         0.026
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1262
_refine_ls_wR_factor_obs         0.1011
_reflns_number_observed          2446
_reflns_number_total             6413
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903616dsup1.cif
_cod_data_source_block           rw19a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0139P)^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^)+(0.0139P)^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        3653.7(24)
_cod_original_sg_symbol_H-M      P2~1~/c
_cod_database_code               7110583