Zinc/Nickel exchange and ligand cannibalism in N2S2O1,2 donor ligand sets
Almaraz, Elky; Denny, Jason A.; Foley, William S.; Reibenspies, Joseph H.; Bhuvanesh, Nattamai; Darensbourg, Marcetta Y.; Dalton Transactions  (2009) 9496–9502; doi:10.1039/b914422f

data_7002741
_publ_section_title
;
 Zinc/Nickel exchange and ligand cannibalism in N2S2O1,2 donor ligand
 sets
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9496
_journal_page_last               9502
_journal_paper_doi               10.1039/b914422f
_journal_year                    2009
_chemical_formula_sum            'C15 H30 N2 O6 S2 Zn'
_chemical_formula_weight         463.90
_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
_cell_angle_alpha                78.684(11)
_cell_angle_beta                 81.945(11)
_cell_angle_gamma                86.515(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5042(14)
_cell_length_b                   8.0905(15)
_cell_length_c                   16.774(4)
_cell_measurement_reflns_used    5227
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      60.72
_cell_measurement_theta_min      2.71
_cell_volume                     988.2(4)
_computing_cell_refinement
;
CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003)
;
_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10661
_diffrn_reflns_theta_full        61.10
_diffrn_reflns_theta_max         61.10
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    4.001
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_correction_T_min  0.7402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0585P)^2^+0.9696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2503
_reflns_number_total             2855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914422f.txt
_cod_data_source_block           mdbg
_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        988.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002741