A Kinetic Study of the Ring-Opening Process in Tungsten Carbonyl Complexes Containing Hemilabile Metallodithiolate Ligands
Phelps, Andrea L.; Rampersad, Marilyn V.; Fitch, Shawn B.; Darensbourg, Marcetta Y.; Darensbourg, Donald J.; Inorganic Chemistry 45 (2006) 119–126; doi:10.1021/ic051367d

data_4331674
_publ_section_title
;
 A Kinetic Study of the Ring-Opening Process in Tungsten Carbonyl
 Complexes Containing Hemilabile Metallodithiolate Ligands
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              119
_journal_page_last               126
_journal_paper_doi               10.1021/ic051367d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C19 H28 N2 Ni O5 S2 W'
_chemical_formula_weight         671.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.846(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.436(3)
_cell_length_b                   13.053(5)
_cell_length_c                   20.888(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2291.9(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13608
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    6.051
_exptl_absorpt_correction_T_max  0.5304
_exptl_absorpt_correction_T_min  0.2556
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            RED-BROWN
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         6.806
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0656P)^2^+5.9426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                4631
_reflns_number_total             5090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051367dsup1.cif
_cod_data_source_block           niw5m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        2291.8(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4331674