Single-Crystal Growth and Size Control of Three Novel Polar Intermetallics: Eu2.94(2)Ca6.06In8Ge8, Eu3.13(2)Ca5.87In8Ge8, and Sr3.23(3)Ca5.77In8Ge8 with Crystal Structure, Chemical Bonding, and Magnetism Studies.
Woo, Hyein; Nam, Gnu; Jang, Eunyoung; Kim, Jin; Lee, Yunho; Ahn, Kyunghan; You, Tae-Soo; Inorganic chemistry 53 (2014) 4669–4677; doi:10.1021/ic500340x

data_4338197
_publ_section_title
;
 Single-Crystal Growth and Size Control of Three Novel Polar
 Intermetallics: Eu2.94(2)Ca6.06In8Ge8, Eu3.13(2)Ca5.87In8Ge8, and
 Sr3.23(3)Ca5.77In8Ge8 with Crystal Structure, Chemical Bonding, and
 Magnetism Studies.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4669
_journal_page_last               4677
_journal_paper_doi               10.1021/ic500340x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Ca6.06 Eu2.94 Ge8 In8'
_chemical_formula_sum            'Ca6.06 Eu2.94 Ge8 In8'
_chemical_formula_weight         2188.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n'
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-04-08 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   36.9279(19)
_cell_length_b                   4.5112(2)
_cell_length_c                   7.5063(4)
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      1.10
_cell_volume                     1250.47(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15034
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.569
_diffrn_reflns_theta_min         1.103
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    25.138
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.4168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2013)
;
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    5.814
_exptl_crystal_density_meas      5.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1909
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.751
_refine_diff_density_min         -2.221
_refine_diff_density_rms         0.449
_refine_ls_extinction_coef       0.00067(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+5.7940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2165
_reflns_number_total             2562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500340x_si_002.cif
_cod_data_source_block           HI026_1a
_cod_depositor_comments
'Adding full bibliography for 4338196--4338198.cif.'
_cod_database_code               4338197
_shelxl_version_number           2013-3
_shelx_hkl_checksum              72729