#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/64/7226478.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7226478
loop_
_publ_author_name
'Li, Dingqing'
'Schwabedissen, Jan'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
'Willner, Helge'
'Zeng, Xiaoqing'
_publ_section_title
;
 Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular
 structure in the gas phase and the solid state.
;
_journal_issue                   37
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              26245
_journal_page_last               26253
_journal_paper_doi               10.1039/c6cp05377g
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C Cl2 N O P'
_chemical_formula_sum            'C Cl2 N O P'
_chemical_formula_weight         143.89
_chemical_melting_point          187
_chemical_name_common            'Dichlorophosphanyl Isocyanate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2014-01-16
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2016-07-05 deposited with the CCDC.
2016-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.196(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8078(6)
_cell_length_b                   6.1587(3)
_cell_length_c                   7.7148(4)
_cell_measurement_reflns_used    13749
_cell_measurement_temperature    95.0(8)
_cell_measurement_theta_max      31.8730
_cell_measurement_theta_min      1.9360
_cell_volume                     497.83(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      95.0(8)
_diffrn_detector_area_resol_mean 8.0951
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9678
_diffrn_measurement_details
;
  1 omega  -46.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295    0.0000  150.0000 141

  2 omega  -30.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295  -38.0000  -60.0000 76

  3 omega    3.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295  -99.0000  150.0000 63

  4 omega   -3.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295   77.0000  150.0000 96

  5 omega   -2.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295   77.0000  -30.0000 96

  6 omega   28.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295 -125.0000  -52.0000 49

  7 omega    7.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295   57.0000  -90.0000 45

  8 omega    8.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295   57.0000   90.0000 47

  9 omega   26.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295  -99.0000   30.0000 38

 10 omega  -40.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295    0.0000    0.0000 112

 11 omega  -92.00   -5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -57.0000 -120.0000 87

 12 omega  -92.00   -5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -57.0000  -30.0000 87

 13 omega    7.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295   57.0000   90.0000 86

 14 omega  -20.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295  -99.0000   30.0000 86

 15 omega   34.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295 -178.0000  -30.0000 66

 16 omega    7.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295   57.0000 -180.0000 86

 17 omega   35.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295  178.0000 -120.0000 64

 18 omega  -46.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295  -38.0000   60.0000 93

 19 omega  -95.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -180.0000 143

 20 omega  -95.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -150.0000 143

 21 omega  -95.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -120.0000 143

 22 omega    3.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295   38.0000    0.0000 93

 23 omega  -46.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295  -38.0000  -30.0000 93

 24 omega  -20.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295  -99.0000 -180.0000 86

 25 omega   -4.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295   77.0000 -150.0000 98

 26 omega   34.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0295 -178.0000    0.0000 66

 27 omega  -95.00   15.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  -90.0000 110
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0656692000
_diffrn_orient_matrix_UB_12      0.0270018000
_diffrn_orient_matrix_UB_13      -0.0286532000
_diffrn_orient_matrix_UB_21      0.0155715000
_diffrn_orient_matrix_UB_22      0.1118191000
_diffrn_orient_matrix_UB_23      0.0112467000
_diffrn_orient_matrix_UB_31      0.0053773000
_diffrn_orient_matrix_UB_32      0.0054721000
_diffrn_orient_matrix_UB_33      -0.0896955000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27194
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.020
_diffrn_reflns_theta_min         1.944
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       needle
_exptl_crystal_F_000             280
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0286
_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/[σ²(Fo²)+(0.0279P)²+0.6353P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1347
_reflns_number_total             1457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cp05377g2.cif
_cod_data_source_block           jasc01_1_95_00
_cod_depositor_comments          'Adding full bibliography for 7226478.cif.'
_cod_database_code               7226478
_chemical_oxdiff_formula         'C Cl2 N O P'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_shelx_res_checksum              33527
_shelx_res_file
;
TITL jasc01_1_95_00 in P21/c #14
CELL 0.71073 10.807788 6.158734 7.714775 90 104.1956 90
ZERR 4 0.000553 0.000293 0.00043 0 0.0054 0
LATT 1
SYMM -X,0.5+Y,0.5-Z

SFAC C N O P Cl
UNIT 4 4 4 4 8

L.S. 4
PLAN  4
REM reset to P21/c #14
BOND
fmap 2
more -3
acta 60
SHEL 99 0.71
OMIT 0 4 6
OMIT -3 0 2
OMIT 4 2 0
REM <HKL>D:/Data/jasc01/1_95_00/struct/olex2_jasc01_1_95_00/jasc01_1_95_00.hkl
REM </HKL>

WGHT    0.027900    0.635300
FVAR       9.00108
CL1   5    0.247907   -0.148217    0.387180    11.00000    0.02955    0.03281 =
         0.03673   -0.01865    0.00636    0.00067
CL2   5    0.057118    0.233585    0.397247    11.00000    0.01732    0.03039 =
         0.02474    0.00948    0.00225    0.00186
P1    4    0.214580    0.088251    0.557945    11.00000    0.01656    0.01571 =
         0.01325    0.00114    0.00286   -0.00027
O1    3    0.504528    0.453441    0.701220    11.00000    0.02200    0.02832 =
         0.03949   -0.00850   -0.00014   -0.00700
N1    2    0.324082    0.270856    0.528662    11.00000    0.02295    0.02394 =
         0.02609    0.00621   -0.00339   -0.00728
C1    1    0.415248    0.359633    0.622624    11.00000    0.02172    0.01745 =
         0.02842    0.00103    0.00331   -0.00014
HKLF 4

REM  jasc01_1_95_00 in P21/c #14
REM R1 =  0.0286 for    1347 Fo > 4sig(Fo)  and  0.0315 for all    1457 data
REM     55 parameters refined using      0 restraints

END

WGHT      0.0279      0.6353

REM Highest difference peak  0.757,  deepest hole -0.675,  1-sigma level  0.078
Q1    1   0.2602 -0.0589  0.3399  11.00000  0.05    0.76
Q2    1   0.1240  0.1249  0.4292  11.00000  0.05    0.38
Q3    1   0.1221  0.3086  0.4279  11.00000  0.05    0.35
Q4    1   0.2796  0.1989  0.5594  11.00000  0.05    0.33
;
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cl1 Cl 0.24791(5) -0.14822(9) 0.38718(7) 0.03334(14) Uani 1 1 d
Cl2 Cl 0.05712(4) 0.23359(8) 0.39725(6) 0.02465(12) Uani 1 1 d
P1 P 0.21458(4) 0.08825(7) 0.55795(5) 0.01531(11) Uani 1 1 d
O1 O 0.50453(13) 0.4534(2) 0.7012(2) 0.0313(3) Uani 1 1 d
N1 N 0.32408(15) 0.2709(3) 0.5287(2) 0.0260(3) Uani 1 1 d
C1 C 0.41525(17) 0.3596(3) 0.6226(3) 0.0230(4) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.0296(2) 0.0328(3) 0.0367(3) -0.0187(2) 0.00636(19) 0.00067(19)
Cl2 0.01732(19) 0.0304(2) 0.0247(2) 0.00948(17) 0.00225(15) 0.00186(15)
P1 0.01656(19) 0.0157(2) 0.01325(19) 0.00114(14) 0.00286(14) -0.00027(14)
O1 0.0220(6) 0.0283(7) 0.0395(8) -0.0085(6) -0.0001(6) -0.0070(6)
N1 0.0229(7) 0.0239(8) 0.0261(8) 0.0062(6) -0.0034(6) -0.0073(6)
C1 0.0217(8) 0.0174(8) 0.0284(9) 0.0010(7) 0.0033(7) -0.0001(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl2 P1 Cl1 99.90(3)
N1 P1 Cl1 98.49(7)
N1 P1 Cl2 97.67(6)
C1 N1 P1 136.09(16)
O1 C1 N1 174.6(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 P1 2.0540(6)
Cl2 P1 2.0493(6)
P1 N1 1.6875(17)
O1 C1 1.160(2)
N1 C1 1.202(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 12721568
