Eu11Zn4Sn2As12: A Ferromagnetic Zintl Semiconductor with a Layered Structure Featuring Extended Zn4As6 Sheets and Ethane-like Sn2As6 Units
Devlin, Kasey P.; Kazem, Nasrin; Zaikina, Julia V.; Cooley, Joya A.; Badger, Jackson R.; Fettinger, James C.; Taufour, Valentin; Kauzlarich, Susan M.; Chemistry of Materials 30 (2018) 7067–; doi:10.1021/acs.chemmater.8b02749

data_4003138
_publ_section_title
;
 Eu11Zn4Sn2As12: A Ferromagnetic Zintl Semiconductor with a Layered
 Structure Featuring Extended Zn4As6 Sheets and Ethane-like Sn2As6 Units
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7067
_journal_paper_doi               10.1021/acs.chemmater.8b02749
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         'As12 Eu11 Sn2 Zn4'
_chemical_formula_sum            'As12 Eu11 Sn2 Zn4'
_chemical_formula_weight         3069.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.8444(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5679(4)
_cell_length_b                   13.0883(6)
_cell_length_c                   31.3052(15)
_cell_measurement_reflns_used    8717
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      2.61
_cell_volume                     3089.7(3)
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_collection       'Apex2 (2010-11.3) (Bruker, 2010)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            20075
_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         31.998
_diffrn_reflns_theta_min         2.612
_exptl_absorpt_coefficient_mu    39.317
_exptl_absorpt_correction_T_max  0.2744
_exptl_absorpt_correction_T_min  0.1471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    6.599
_exptl_crystal_description       Block
_exptl_crystal_F_000             5236
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.281
_refine_diff_density_min         -2.165
_refine_diff_density_rms         0.366
_refine_ls_extinction_coef       0.0000296(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0155P)^2^+52.7436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4492
_reflns_number_total             5378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b02749_si_002.cif
_cod_data_source_block           NKGM12FMI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4003138
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.130
_shelx_estimated_absorpt_t_max   0.440
_shelx_res_checksum              52492
_shelx_hkl_checksum              42942