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_1571160
_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.
;
_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 Cl P5'
_chemical_formula_sum            'Ba3 Cl P5'
_chemical_formula_weight         602.32
_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                   14.9481(16)
_cell_length_b                   14.9481(16)
_cell_length_c                   7.3954(11)
_cell_measurement_reflns_used    2947
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      5.00
_cell_volume                     1431.1(3)
_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)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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  0.0688
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11569
_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         30.468
_diffrn_reflns_theta_min         2.725
_exptl_absorpt_coefficient_mu    13.281
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_correction_T_min  0.1948
_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    4.193
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.830
_refine_diff_density_min         -2.088
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0105P)^2^+13.4353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0408
_reflns_Friedel_coverage         0.000
_reflns_number_gt                446
_reflns_number_total             493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr06492a2.cif
_cod_data_source_block           shelx_r_0m
_cod_depositor_comments
'Adding full bibliography for 1571160--1571161.cif.'
_cod_original_cell_volume        1431.1(4)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1571160
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.826
_shelx_estimated_absorpt_t_min   0.619
_olex2_refinement_description
;
1. Others
 Fixed Sof: P1(0.333333) P2(0.333333) P3(0.166667)
;
_shelx_res_checksum              27537
_shelx_hkl_checksum              72546
_olex2_submission_special_instructions 'No special instructions were received'