Chemical Flexibility of Mg in Pnictide Materials: Structure and Properties Diversity
Wang, Jian; Mark, Justin; Woo, Katherine E.; Voyles, Jackson; Kovnir, Kirill; Chemistry of Materials 31 (2019) 8286–; doi:10.1021/acs.chemmater.9b03740

data_4003004
_publ_section_title
;
 Chemical Flexibility of Mg in Pnictide Materials: Structure and
 Properties Diversity
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8286
_journal_paper_doi               10.1021/acs.chemmater.9b03740
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'As8 Mg3 Si3'
_chemical_formula_weight         756.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5046(6)
_cell_length_b                   7.6471(3)
_cell_length_c                   12.9975(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1242.87(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 Venture Photon CMOS detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19228
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         3.091
_exptl_absorpt_coefficient_mu    21.623
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.043
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00290(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0120
_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^)+(0.0091P)^2^+0.7684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0268
_refine_ls_wR_factor_ref         0.0283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1447
_reflns_number_total             1521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b03740_si_001.cif
_cod_data_source_block           KW274_1
_cod_database_code               4003004
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.043
_shelx_estimated_absorpt_t_max   0.338
_shelx_res_checksum              36896
_shelx_hkl_checksum              99621