Heterocyclic Thionates as a New Class of Bridging Ligands in Oxo-Centered Triangular Cyclopentadienylchromium(III) Complexes
Victor Wee Lin Ng; Seah Ling Kuan; Weng Kee Leong; Lip Lin Koh; Geok Kheng Tan; Lai Yoong Goh; Richard D. Webster; Inorganic Chemistry 44 (2005) 5229–5240; doi:10.1021/ic048287e

data_4309240
_publ_section_title
;
Heterocyclic Thionates as a New Class of Bridging Ligands in Oxo-Centered
Triangular Cyclopentadienylchromium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5229
_journal_page_last               5240
_journal_paper_doi               10.1021/ic048287e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C35.7 H37.55 Cr3 N10.85 O6 S3'
_chemical_formula_weight         966.80
_space_group_IT_number           2
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_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
_cell_angle_alpha                109.677(3)
_cell_angle_beta                 109.671(3)
_cell_angle_gamma                92.603(3)
_cell_formula_units_Z            2
_cell_length_a                   11.634(2)
_cell_length_b                   13.358(2)
_cell_length_c                   15.740(3)
_cell_measurement_reflns_used    963
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.13
_cell_measurement_theta_min      2.86
_cell_volume                     2133.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27766
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.8780
_exptl_absorpt_correction_T_min  0.7628
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             991
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9757
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0832P)^2^+1.1763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                7607
_reflns_number_total             9757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048287esi20050415_071032_4.cif
_cod_data_source_block           4031
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2133.7(6)
_cod_original_formula_sum        'C35.70 H37.55 Cr3 N10.85 O6 S3'
_cod_database_code               4309240