Tin-Capped Trinuclear Nickel Clusters: Redox Isomerism between μ3-Stannyl and μ3-Stannylene Clusters of the Class [Ni3(dppm)3(μ3-I)(μ3-SnClx)]n+ (x= 2,n= 1;x= 3,n= 0)
Brian K. Breedlove; Philip E. Fanwick; Clifford P. Kubiak; Inorganic Chemistry 41 (2002) 4306–4308; doi:10.1021/ic020108a

data_4318387
_publ_contact_author_address
;    Department of Chemistry
      Purdue University
      W. Lafayette
      IN 47907
      USA
;
_publ_contact_author_email       fanwick@.xray.chem.purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 Tin-Capped Trinuclear Nickel Clusters: Redox Isomerism between
 \m3-Stannyl and \m3-Stannylene Clusters of the Class
 [Ni3(dppm)3(\m3-I)(\m3-SnClx)]n+ (x= 2,n= 1;x= 3,n= 0)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4306
_journal_page_last               4308
_journal_paper_doi               10.1021/ic020108a
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C78 H72 Cl8 F6 I Ni3 P7 Sn'
_chemical_formula_weight         2045.60
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.878(4)
_cell_length_b                   41.277(6)
_cell_length_c                   17.831(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     8312(4)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
_diffrn_ambient_temperature      203
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9929
_diffrn_reflns_theta_max         21.27
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        1.77
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  0.6399
_exptl_absorpt_correction_T_min  0.3523
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_description       cube
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         9197
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+102.4556P] where P=(Fo^2^+2Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.145
_reflns_number_gt                6332
_reflns_number_total             9197
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic020108a_2.cif
_cod_data_source_block           BKBLT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        8312(7)
_cod_original_formula_sum        'C78 H72 Cl8 F6 I1 Ni3 P7 Sn1'
_cod_database_code               4318387