Eu2P7X and Ba2As7X (X = Br, I): Chiral double-Zintl salts containing heptapnictotricyclane clusters
Dolyniuk, Juli-Anna; Lee, Shannon; Tran, Nhon; Wang, Jian; Wang, Lin-Lin; Kovnir, Kirill; Journal of Solid State Chemistry 263 (2018) 195–202; doi:10.1016/j.jssc.2018.04.026

data_1561064
_publ_section_title
;
 Eu2P7X and Ba2As7X (X&#x202F;=&#x202F;Br, I): Chiral double-Zintl salts
 containing heptapnictotricyclane clusters
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              195
_journal_page_last               202
_journal_paper_doi               10.1016/j.jssc.2018.04.026
_journal_volume                  263
_journal_year                    2018
_chemical_formula_sum            'As7 Ba2 I'
_chemical_formula_weight         926.02
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5584(9)
_cell_length_b                   10.5584(9)
_cell_length_c                   10.5584(9)
_cell_measurement_reflns_used    3791
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.73
_cell_volume                     1177.05(17)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3791
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         2.728
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    28.740
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.226
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.359
_refine_ls_abs_structure_details
;
 Flack x determined using 195 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0145P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0594
_reflns_Friedel_coverage         0.643
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.818
_reflns_number_gt                573
_reflns_number_total             723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-263-195.cif
_cod_data_source_block           1
_cod_original_cell_volume        1177.0(3)
_cod_database_code               1561064
_shelx_estimated_absorpt_t_min   0.238
_shelx_estimated_absorpt_t_max   0.479
_shelx_res_checksum              24421
_shelx_hkl_checksum              45296