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_4341594
_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 Li3.44 Zn59.56'
_chemical_formula_weight         5119.71
_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                   15.4651(9)
_cell_length_b                   15.4651(9)
_cell_length_c                   9.3898(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1944.9(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27883
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.053
_diffrn_reflns_theta_min         1.520
_exptl_absorpt_coefficient_mu    19.936
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    4.371
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2397
_exptl_crystal_size_max          0.029
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.022
_refine_diff_density_max         3.820
_refine_diff_density_min         -4.427
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+7.2067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                914
_reflns_number_total             1171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502326j_si_002.cif
_cod_data_source_block           P6mmm_crystal_1
_cod_depositor_comments
'Adding full bibliography for 4341594--4341595.cif.'
_cod_original_cell_volume        1944.9(3)
_cod_database_code               4341594
_shelxl_version_number           2013-4
_shelx_res_checksum              40398
_shelx_hkl_checksum              96504