Lithiation-Induced Zinc Clustering of Zn3, Zn12, and Zn18 Units in Zintl-Like Caσim 30Li3+xZn60-x (x = 0.44-1.38).
Lin, Qisheng; Inorganic chemistry 54 (2015) 922–929; doi:10.1021/ic502326j

data_4341595
_publ_section_title
;
 Lithiation-Induced Zinc Clustering of Zn3, Zn12, and Zn18 Units in
 Zintl-Like Ca\sim 30Li3+xZn60-x (x = 0.44-1.38).
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              922
_journal_page_last               929
_journal_paper_doi               10.1021/ic502326j
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ca30.45 Li4.38 Zn58.62'
_chemical_formula_weight         5082.82
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   15.524(3)
_cell_length_b                   15.524(3)
_cell_length_c                   9.413(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1964.6(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25369
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.180
_diffrn_reflns_theta_min         1.515
_exptl_absorpt_coefficient_mu    19.485
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    4.296
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2381
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.397
_refine_diff_density_min         -2.359
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+4.3585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                794
_reflns_number_total             1087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502326j_si_002.cif
_cod_data_source_block           P6mmm_crystal_2
_cod_depositor_comments
'Adding full bibliography for 4341594--4341595.cif.'
_cod_original_cell_volume        1964.6(9)
_cod_database_code               4341595
_shelxl_version_number           2013-4
_shelx_res_checksum              2207
_shelx_hkl_checksum              38278