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_1561067
_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            'Ba0.72 Br Eu1.28 P7'
_chemical_formula_weight         590.06
_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                   9.8547(5)
_cell_length_b                   9.8547(5)
_cell_length_c                   9.8547(5)
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.92
_cell_volume                     957.04(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.919
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4496
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.490
_diffrn_reflns_theta_min         2.923
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.516
_exptl_absorpt_correction_T_max  0.16
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.095
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.206
_refine_ls_abs_structure_details
;
 Flack x determined using 229 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(12)
_refine_ls_extinction_coef       0.0033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0174
_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^)+0.0181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0299
_refine_ls_wR_factor_ref         0.0305
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                587
_reflns_number_total             604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-263-195.cif
_cod_data_source_block           4
_cod_original_cell_volume        957.04(15)
_cod_database_code               1561067
_shelx_estimated_absorpt_t_min   0.104
_shelx_estimated_absorpt_t_max   0.155
_shelx_res_checksum              30836
_shelx_hkl_checksum              62082