# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_vp_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2160375'
loop_
_audit_author_name
_audit_author_address
'Violet phosphorus'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2022-03-21 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2022-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Violet phosphorus'
_chemical_formula_moiety         P21
_chemical_formula_sum            P21
_chemical_formula_weight         650.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.1997(3)
_cell_length_b                   9.1235(3)
_cell_length_c                   21.9062(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.7270(10)
_cell_angle_gamma                90
_cell_volume                     1821.97(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5862
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.734
_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 λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_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       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2543
_reflns_number_total             3088
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.064
_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/[σ²(Fo²)+(0.0175P)²+1.2514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0562
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.21497(9) 0.13835(8) 0.42649(3) 0.01697(18) Uani 1 1 d . . . . .
P002 P 0.24518(9) 0.32266(8) 0.29926(3) 0.01677(18) Uani 1 1 d . . . . .
P003 P 0.46876(9) 0.39107(8) 0.42761(3) 0.01702(18) Uani 1 1 d . . . . .
P004 P -0.02500(9) -0.35281(9) 0.46678(3) 0.01706(18) Uani 1 1 d . . . . .
P005 P 0.45426(9) 0.15890(9) 0.45515(3) 0.01767(18) Uani 1 1 d . . . . .
P006 P 0.20382(9) -0.09086(9) 0.45542(3) 0.01760(18) Uani 1 1 d . . . . .
P007 P 0.70605(9) 0.40551(9) 0.45592(3) 0.01726(18) Uani 1 1 d . . . . .
P008 P -0.26144(9) -0.36273(8) 0.43386(4) 0.01808(18) Uani 1 1 d . . . . .
P009 P -0.03275(9) -0.12715(8) 0.43149(4) 0.01817(19) Uani 1 1 d . . . . .
P00A P 1.36995(9) 0.94722(9) 0.31966(3) 0.01847(19) Uani 1 1 d . . . . .
P00B P 0.80786(9) 0.27781(9) 0.38346(4) 0.01880(19) Uani 1 1 d . . . . .
P00C P 0.18674(9) 0.10069(9) 0.32641(3) 0.01834(19) Uani 1 1 d . . . . .
P00D P 1.30809(9) 0.78083(9) 0.38376(4) 0.01888(19) Uani 1 1 d . . . . .
P00E P 0.89349(9) 0.44880(9) 0.32769(4) 0.01950(19) Uani 1 1 d . . . . .
P00F P 1.55728(9) 1.03260(9) 0.38311(4) 0.01917(19) Uani 1 1 d . . . . .
P00G P 0.47348(9) 0.38906(9) 0.32771(3) 0.01872(19) Uani 1 1 d . . . . .
P00H P 0.61960(9) 0.20107(9) 0.31862(4) 0.02011(19) Uani 1 1 d . . . . .
P00I P 1.12109(9) 0.67887(9) 0.32612(4) 0.01978(19) Uani 1 1 d . . . . .
P00J P -0.07307(9) -0.17524(9) 0.33064(4) 0.02084(19) Uani 1 1 d . . . . .
P00K P 1.08027(9) 0.51532(8) 0.39592(3) 0.01744(18) Uani 1 1 d . . . . .
P00L P 0.75066(9) 0.64586(9) 0.33245(4) 0.02065(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 P005 2.2144(11) . ?
P001 P006 2.1915(11) . ?
P001 P00C 2.1997(11) . ?
P002 P002 2.1720(15) 2 ?
P002 P00C 2.1977(11) . ?
P002 P00G 2.1943(11) . ?
P003 P005 2.2113(11) . ?
P003 P007 2.1916(11) . ?
P003 P00G 2.1946(11) . ?
P004 P008 2.1996(12) . ?
P004 P009 2.1969(11) . ?
P004 P00K 2.2801(11) 1_445 ?
P005 P00F 2.2624(11) 1_445 ?
P006 P009 2.1942(11) . ?
P006 P00D 2.2715(11) 1_445 ?
P007 P008 2.1984(11) 1_665 ?
P007 P00B 2.2702(11) . ?
P008 P007 2.1984(11) 1_445 ?
P008 P00L 2.2404(11) 1_445 ?
P009 P00J 2.2338(11) . ?
P00A P00C 2.2115(12) 1_665 ?
P00A P00D 2.1943(11) . ?
P00A P00F 2.2056(11) . ?
P00B P00E 2.1922(11) . ?
P00B P00H 2.2013(11) . ?
P00C P00A 2.2115(12) 1_445 ?
P00D P006 2.2715(11) 1_665 ?
P00D P00I 2.1989(11) . ?
P00E P00K 2.2055(11) . ?
P00E P00L 2.2375(12) . ?
P00F P005 2.2623(11) 1_665 ?
P00F P00H 2.2147(11) 1_665 ?
P00G P00H 2.2046(12) . ?
P00H P00F 2.2147(11) 1_445 ?
P00I P00J 2.2405(12) 1_665 ?
P00I P00K 2.2046(11) . ?
P00J P00I 2.2405(12) 1_445 ?
P00J P00L 2.3050(12) 1_445 ?
P00K P004 2.2801(11) 1_665 ?
P00L P008 2.2404(11) 1_665 ?
P00L P00J 2.3050(12) 1_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P006 P001 P005 94.72(4) . . ?
P006 P001 P00C 97.77(4) . . ?
P00C P001 P005 105.98(4) . . ?
P002 P002 P00C 108.25(3) 2 . ?
P002 P002 P00G 96.71(5) 2 . ?
P00G P002 P00C 115.92(4) . . ?
P007 P003 P005 94.29(4) . . ?
P007 P003 P00G 97.48(4) . . ?
P00G P003 P005 105.90(4) . . ?
P008 P004 P00K 104.29(4) . 1_445 ?
P009 P004 P008 86.52(4) . . ?
P009 P004 P00K 104.57(4) . 1_445 ?
P001 P005 P00F 104.65(4) . 1_445 ?
P003 P005 P001 95.62(4) . . ?
P003 P005 P00F 104.55(4) . 1_445 ?
P001 P006 P009 99.12(4) . . ?
P001 P006 P00D 104.56(4) . 1_445 ?
P009 P006 P00D 104.75(4) . 1_445 ?
P003 P007 P008 98.94(4) . 1_665 ?
P003 P007 P00B 105.08(4) . . ?
P008 P007 P00B 105.00(4) 1_665 . ?
P004 P008 P00L 98.33(4) . 1_445 ?
P007 P008 P004 97.20(4) 1_445 . ?
P007 P008 P00L 106.14(4) 1_445 1_445 ?
P004 P009 P00J 99.04(4) . . ?
P006 P009 P004 94.20(4) . . ?
P006 P009 P00J 107.06(4) . . ?
P00D P00A P00C 97.45(4) . 1_665 ?
P00D P00A P00F 95.10(4) . . ?
P00F P00A P00C 105.79(4) . 1_665 ?
P00E P00B P007 103.73(4) . . ?
P00E P00B P00H 100.21(4) . . ?
P00H P00B P007 104.57(4) . . ?
P001 P00C P00A 100.18(4) . 1_445 ?
P002 P00C P001 97.21(4) . . ?
P002 P00C P00A 110.42(4) . 1_445 ?
P00A P00D P006 104.81(4) . 1_665 ?
P00A P00D P00I 100.10(4) . . ?
P00I P00D P006 104.15(4) . 1_665 ?
P00B P00E P00K 97.11(4) . . ?
P00B P00E P00L 106.77(4) . . ?
P00K P00E P00L 98.99(4) . . ?
P00A P00F P005 104.74(4) . 1_665 ?
P00A P00F P00H 95.19(4) . 1_665 ?
P00H P00F P005 105.08(4) 1_665 1_665 ?
P002 P00G P003 97.99(4) . . ?
P002 P00G P00H 109.36(4) . . ?
P003 P00G P00H 100.99(4) . . ?
P00B P00H P00F 93.31(4) . 1_445 ?
P00B P00H P00G 97.50(4) . . ?
P00G P00H P00F 105.60(4) . 1_445 ?
P00D P00I P00J 106.86(4) . 1_665 ?
P00D P00I P00K 94.65(4) . . ?
P00K P00I P00J 99.22(4) . 1_665 ?
P009 P00J P00I 97.65(4) . 1_445 ?
P009 P00J P00L 98.38(4) . 1_445 ?
P00I P00J P00L 98.45(4) 1_445 1_445 ?
P00E P00K P004 104.06(4) . 1_665 ?
P00I P00K P004 104.04(4) . 1_665 ?
P00I P00K P00E 84.61(4) . . ?
P008 P00L P00J 99.83(4) 1_665 1_665 ?
P00E P00L P008 97.23(4) . 1_665 ?
P00E P00L P00J 98.58(4) . 1_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
