Na7Sn12: A Binary Zintl Phase with a Two-Dimensional Covalently Bonded Tin Framework
Thomas F. Fässler; Stefan Hoffmann; Inorganic Chemistry 42 (2003) 5474–5476; doi:10.1021/ic030148u

data_4314128
_publ_contact_author_address
;  Eduard Zintl Institute of Inorganic and Physical Chemistry
  Technical University Darmstadt
  Petersenstrasse 18
  64287 Darmstadt, Germany
;
_publ_contact_author_email       faessler@ac.chemie.tu-darmstadt.de
_publ_contact_author_fax         '+49-(0) 6151 166029'
_publ_contact_author_name        'T. F. Faessler'
_publ_contact_author_phone       '+49-(0) 6151 162292'
_publ_section_title
;
 Na7Sn12: A Binary Zintl Phase with a Two-Dimensional Covalently Bonded
 Tin Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5474
_journal_page_last               5476
_journal_paper_doi               10.1021/ic030148u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Na1.17 Sn2'
_chemical_formula_weight         264.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 90.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   13.375(3)
_cell_length_b                   9.3294(19)
_cell_length_c                   17.976(4)
_cell_measurement_reflns_used    28042
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.9
_cell_volume                     2243.1(8)
_computing_cell_refinement       'Stoe X-Area'
_computing_data_collection       'Stoe X-Area'
_computing_data_reduction        'Stoe X-Area'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Stoe IPDS II two-circle diffractometer'
_diffrn_measurement_method       '\w 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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28042
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    13.220
_exptl_absorpt_correction_T_max  0.6879
_exptl_absorpt_correction_T_min  0.0509
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape (Stoe)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+151.1115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                4019
_reflns_number_total             4819
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            ic030148u.cif
_cod_data_source_block           na7sn12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2243.0(8)
_cod_database_code               4314128