Synthesis and Structure of Ca18Li5In25.07: A Novel Intergrowth of Li-Centered In12 Icosahedral Clusters and Electron-Precise Zintl Layers
Jiang-Gao Mao; Joanna Goodey; Arnold M. Guloy; Inorganic Chemistry 43 (2004) 282–289; doi:10.1021/ic034594t

data_4310300
_publ_section_title
;
 Synthesis and Structure of Ca18Li5In25.07: A Novel Intergrowth of
 Li-Centered In12 Icosahedral Clusters and Electron-Precise Zintl Layers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              282
_journal_page_last               289
_journal_paper_doi               10.1021/ic034594t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Ca18 In25.07 Li5'
_chemical_formula_weight         3634.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9151(6)
_cell_length_b                   26.432(2)
_cell_length_c                   10.2116(6)
_cell_measurement_reflns_used    4419
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.0
_cell_measurement_theta_min      3.08
_cell_volume                     2676.2(3)
_computing_cell_refinement       'Siemens SMART software (Siemens, 1996)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Siemens SAINT software (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens Smart CCD'
_diffrn_measurement_method       'CCD, Hemisphere, Owega scan 0.30deg/frame'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8351
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    12.284
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.511
_exptl_crystal_density_method    none
_exptl_crystal_description       brick
_exptl_crystal_F_000             3207
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.313
_refine_diff_density_min         -2.098
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.142
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_restrained_S_obs      1.142
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_obs          0.0313
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+45.6453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0947
_refine_ls_wR_factor_obs         0.0813
_reflns_number_observed          1454
_reflns_number_total             1744
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034594tsi20031111_021751.cif
_cod_data_source_block           ca18li5in25.07
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+45.6453P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+45.6453P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4310300