Synthesis of violet phosphorus with large lateral sizes to facilitate nano-device fabrications.
Wang, Yanhao; Jin, Mengting; Gu, Mengyue; Zhao, Xuewen; Xie, Jinan; Meng, Guodong; Cheng, Yonghong; He, Jinjiang; Zhang, Jinying; Nanoscale 15 (2023) 12406–12412; doi:10.1039/d3nr01113e

data_1569356
_publ_section_title
;
 Synthesis of violet phosphorus with large lateral sizes to facilitate
 nano-device fabrications.
;
_journal_issue                   29
_journal_name_full               Nanoscale
_journal_page_first              12406
_journal_page_last               12412
_journal_paper_doi               10.1039/d3nr01113e
_journal_volume                  15
_journal_year                    2023
_chemical_formula_sum            P
_chemical_formula_weight         650.37
_chemical_name_systematic        'Violet phosphorus'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-21 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.7270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            84
_cell_length_a                   9.1997(3)
_cell_length_b                   9.1235(3)
_cell_length_c                   21.9062(8)
_cell_measurement_reflns_used    5862
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.42
_cell_volume                     1821.97(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0294
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10959
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.721
_diffrn_reflns_theta_max         24.721
_diffrn_reflns_theta_min         2.232
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0895 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8836.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0175P)^2^+1.2514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2543
_reflns_number_total             3088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr01113e2.cif
_cod_data_source_block           mo_vp_1_0m
_cod_depositor_comments
;
 Adding full bibliography for 1569356.cif.

2024-06-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            P21
_cod_original_formula_weight         650.37
_cod_original_formula_moiety         P21
_cod_original_formula_units_Z            4
_cod_database_code               1569356
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.819
_shelx_estimated_absorpt_t_min   0.734
_olex2_refinement_description
;
;
_shelx_res_checksum              12536
_olex2_submission_special_instructions 'No special instructions were received'