A new polymorph of white phosphorus at ambient conditions
Herbst-Irmer, Regine; Wang, Xiaobai; Haberstock, Laura; Köhne, Ingo; Oswald, Rainer; Behler, Jörg; Stalke, Dietmar; IUCrJ 10 (2023) 766–771; doi:10.1107/S2052252523009247

data_1570230
_publ_section_title
;
 A new polymorph of white phosphorus at ambient conditions
;
_journal_coeditor_code           LT5062
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_page_first              766
_journal_page_last               771
_journal_paper_doi               10.1107/S2052252523009247
_journal_volume                  10
_journal_year                    2023
_chemical_formula_sum            P4
_chemical_formula_weight         123.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            116
_cell_length_a                   18.302(2)
_cell_length_b                   18.302(2)
_cell_length_c                   36.441(3)
_cell_measurement_reflns_used    2191
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.571
_cell_measurement_theta_min      3.5645
_cell_volume                     12206(2)
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.40A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            52805
_diffrn_reflns_point_group_measured_fraction_full 0.534
_diffrn_reflns_point_group_measured_fraction_max 0.534
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.897
_diffrn_reflns_theta_min         1.670
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.745294
_exptl_absorpt_correction_T_min  0.548074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS 2012/1: M. Sevvana, M. Ruf, I. Uson, G. M. Sheldrick,
R. Herbst-Irmer, Acta Crystallogr. 2019, D75, 1040-1050.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       needle
_exptl_crystal_F_000             6960
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         12639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                11974
_reflns_number_total             12639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lt5062.cif
_cod_data_source_block           twin5
_cod_database_code               1570230
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              74980
_shelx_hkl_checksum              86295