Novel ternary Zintl phosphide halides Ba<sub>3</sub>P<sub>5</sub>X (X = Cl, Br) with 1D helical phosphorus chains: synthesis, crystal and electronic structure.
Ishtiyak, Mohd; Samarakoon, S M Gayomi K; Kandabadage Don, Thimira; Watts, Spencer R.; Baranets, Sviatoslav; Nanoscale 16 (2024) 7916–7925; doi:10.1039/d3nr06492a

data_1571161
_publ_section_title
;
 Novel ternary Zintl phosphide halides Ba<sub>3</sub>P<sub>5</sub>X (X =
 Cl, Br) with 1D helical phosphorus chains: synthesis, crystal and
 electronic structure.
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_journal_issue                   16
_journal_name_full               Nanoscale
_journal_page_first              7916
_journal_page_last               7925
_journal_paper_doi               10.1039/d3nr06492a
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'Ba3 P5, Br'
_chemical_formula_sum            'Ba3 Br P5'
_chemical_formula_weight         646.78
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_audit_creation_date             2024-02-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-06 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.045(4)
_cell_length_b                   15.045(4)
_cell_length_c                   7.537(3)
_cell_measurement_reflns_used    1170
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      31.31
_cell_measurement_theta_min      4.94
_cell_volume                     1477.5(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_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  0.1012
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5390
_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         29.572
_diffrn_reflns_theta_min         2.708
_exptl_absorpt_coefficient_mu    16.648
_exptl_absorpt_correction_T_max  0.2678
_exptl_absorpt_correction_T_min  0.1067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.3984.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.361
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.824
_refine_diff_density_min         -2.448
_refine_diff_density_rms         0.390
_refine_ls_extinction_coef       0.00081(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0514P)^2^+94.1695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                381
_reflns_number_total             471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr06492a2.cif
_cod_data_source_block           ba3p5br_n
_cod_depositor_comments
'Adding full bibliography for 1571160--1571161.cif.'
_cod_original_cell_volume        1477.6(10)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1571161
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.788
_shelx_estimated_absorpt_t_min   0.556
_olex2_refinement_description
;
1. Others
 Fixed Sof: P1(0.333333) P2(0.333333) P3(0.166667)
;
_shelx_res_checksum              9541
_shelx_hkl_checksum              41347
_olex2_submission_special_instructions 'No special instructions were received'