Synthesis, structure, and dynamic properties of [Ni2Sn17]4-.
Esenturk, Emren N; Fettinger, James C; Eichhorn, Bryan W; Journal of the American Chemical Society 128 (2006) 12–13; doi:10.1021/ja055379+

data_4101768
_publ_contact_author_address
;Department of Chemistry and Biochemistry
University of Maryland
College Park, MD 20742
;
_publ_contact_author_email       emrenes@umd.edu
_publ_contact_author_fax         '301-314 9121'
_publ_contact_author_name
'Emren Nalbant-Esenturk, James Fettinger and Bryan Eichhorn'
_publ_contact_author_phone       '301-405 1864'
_publ_section_title
;
 Synthesis, structure, and dynamic properties of [Ni2Sn17]4-.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12
_journal_page_last               13
_journal_paper_doi               10.1021/ja055379+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C76 H160 K4 N12 Ni2 O24 Sn17'
_chemical_formula_weight         3917.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 116.0240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.7930(14)
_cell_length_b                   16.7444(8)
_cell_length_c                   29.2296(14)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.503
_cell_measurement_theta_min      2.361
_cell_volume                     12663.4(11)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44725
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.765
_exptl_absorpt_correction_T_max  0.6778
_exptl_absorpt_correction_T_min  0.2937
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7496
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         14517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+32.3497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                12934
_reflns_number_total             14517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055379si20050815090517.cif
_cod_data_source_block           1077ffmi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4101768