Sensing of Sulfur Dioxide by Base Metal Thiolates: Structures and Properties of Molecular NiN2S2/SO2 Adducts
Melissa L. Golden; Jason C. Yarbrough; Joseph H. Reibenspies; Marcetta Y. Darensbourg; Inorganic Chemistry 43 (2004) 4702–4707; doi:10.1021/ic049387n

data_4311326
_publ_section_title
;
 Sensing of Sulfur Dioxide by Base Metal Thiolates: Structures and
 Properties of Molecular NiN2S2/SO2 Adducts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4702
_journal_page_last               4707
_journal_paper_doi               10.1021/ic049387n
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C9 H18 N2 Ni O4 S4'
_chemical_formula_sum            'C9 H18 N2 Ni O4 S4'
_chemical_formula_weight         405.20
_chemical_name_common            '2 SO2 adduct of (bme-dach)Ni '
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.963(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.308(4)
_cell_length_b                   13.334(5)
_cell_length_c                   10.842(4)
_cell_measurement_temperature    273(2)
_cell_volume                     1489.3(10)
_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_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6454
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ruby_red
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+0.1031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                1962
_reflns_number_total             2132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049387nsi20040510_125407.cif
_cod_data_source_block           mdmgm
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311326
_diffrn_temperature              -173.15(2)