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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/01/1520142.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_1520142
loop_
_publ_author_name
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Davies, David B.'
'Kilic, A.'
'Uslu, A.'
_publ_section_title
;
 C7H14Cl4N3O2P3
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              480
_journal_year                    2008
_chemical_formula_sum            'C7 H14 Cl4 N3 O2 P3'
_chemical_formula_weight         406.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.4510(10)
_cell_angle_beta                 111.0060(10)
_cell_angle_gamma                103.9920(10)
_cell_formula_units_Z            2
_cell_length_a                   8.03340(10)
_cell_length_b                   10.0791(2)
_cell_length_c                   11.1829(3)
_cell_measurement_reflns_used    3562
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     796.48(3)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16270
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0303P)²+0.5181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                3233
_reflns_number_total             3645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-480.cif
_cod_data_source_block           2006src0701
_cod_depositor_comments
;
Citation :
Coles, Simon J. and Hursthouse, Michael B. and Davies, David B. and 
Kilic, A. and Uslu, A. (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/480)

More at:
http://ecrystals.chem.soton.ac.uk/480/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520142
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0670(2) 0.49287(18) 0.66348(16) 0.0159(3) Uani 1 1 d . . .
H1A H -0.0318 0.4242 0.5830 0.019 Uiso 1 1 calc R . .
H1B H 0.0266 0.5770 0.6764 0.019 Uiso 1 1 calc R . .
C2 C 0.0898(2) 0.42771(16) 0.78230(15) 0.0125(3) Uani 1 1 d . . .
C3 C 0.2472(2) 0.53451(17) 0.90465(16) 0.0156(3) Uani 1 1 d . . .
H3A H 0.2072 0.6174 0.9239 0.019 Uiso 1 1 calc R . .
H3B H 0.2692 0.4914 0.9813 0.019 Uiso 1 1 calc R . .
C4 C -0.0920(2) 0.40662(18) 0.80569(17) 0.0173(3) Uani 1 1 d . . .
H4A H -0.0767 0.3667 0.8839 0.021 Uiso 1 1 calc R . .
H4B H -0.1079 0.5000 0.8267 0.021 Uiso 1 1 calc R . .
C5 C -0.2708(2) 0.3112(2) 0.69048(19) 0.0259(4) Uani 1 1 d . . .
H5A H -0.2915 0.3518 0.6134 0.039 Uiso 1 1 calc R . .
H5B H -0.3778 0.3027 0.7150 0.039 Uiso 1 1 calc R . .
H5C H -0.2579 0.2178 0.6692 0.039 Uiso 1 1 calc R . .
C6 C 0.1360(2) 0.28936(17) 0.75669(18) 0.0190(3) Uani 1 1 d . . .
H6A H 0.0448 0.2315 0.6682 0.023 Uiso 1 1 calc R . .
H6B H 0.2621 0.3127 0.7552 0.023 Uiso 1 1 calc R . .
C7 C 0.1330(3) 0.20100(19) 0.8572(2) 0.0264(4) Uani 1 1 d . . .
H7A H 0.2153 0.2591 0.9462 0.040 Uiso 1 1 calc R . .
H7B H 0.1771 0.1213 0.8390 0.040 Uiso 1 1 calc R . .
H7C H 0.0046 0.1658 0.8511 0.040 Uiso 1 1 calc R . .
N1 N 0.60049(19) 0.64413(15) 0.74351(15) 0.0185(3) Uani 1 1 d . . .
N2 N 0.6559(2) 0.91379(15) 0.71285(15) 0.0193(3) Uani 1 1 d . . .
N3 N 0.37672(19) 0.79158(15) 0.78392(15) 0.0180(3) Uani 1 1 d . . .
O1 O 0.24324(15) 0.53354(12) 0.64553(11) 0.0153(2) Uani 1 1 d . . .
O2 O 0.42337(15) 0.58111(12) 0.88749(11) 0.0172(2) Uani 1 1 d . . .
P1 P 0.41571(5) 0.64371(4) 0.76499(4) 0.01313(10) Uani 1 1 d . . .
P2 P 0.71972(6) 0.77695(4) 0.71722(4) 0.01452(10) Uani 1 1 d . . .
P3 P 0.48349(6) 0.92175(4) 0.74800(4) 0.01310(10) Uani 1 1 d . . .
Cl1 Cl 0.98540(5) 0.83016(4) 0.84968(4) 0.02218(10) Uani 1 1 d . . .
Cl2 Cl 0.74831(7) 0.71930(5) 0.54994(4) 0.02840(12) Uani 1 1 d . . .
Cl3 Cl 0.56966(6) 1.09263(4) 0.89429(4) 0.02166(10) Uani 1 1 d . . .
Cl4 Cl 0.30386(6) 0.97580(5) 0.60011(4) 0.02510(11) Uani 1 1 d . . .
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'
H H 0.0000 0.0000 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C2 111.38(12) . .
C1 C2 C3 108.25(13) . .
C1 C2 C4 108.13(13) . .
C3 C2 C4 106.54(13) . .
C1 C2 C6 109.31(13) . .
C3 C2 C6 111.24(13) . .
C4 C2 C6 113.19(13) . .
O2 C3 C2 112.38(13) . .
C5 C4 C2 115.34(14) . .
C7 C6 C2 115.13(15) . .
P2 N1 P1 121.30(9) . .
P2 N2 P3 119.88(9) . .
P3 N3 P1 121.87(9) . .
C1 O1 P1 115.90(10) . .
C3 O2 P1 117.20(10) . .
O2 P1 O1 104.33(6) . .
O2 P1 N1 107.74(7) . .
O1 P1 N1 108.26(7) . .
O2 P1 N3 109.52(7) . .
O1 P1 N3 109.60(7) . .
N1 P1 N3 116.66(8) . .
N1 P2 N2 119.81(8) . .
N1 P2 Cl2 108.97(6) . .
N2 P2 Cl2 108.16(6) . .
N1 P2 Cl1 108.32(6) . .
N2 P2 Cl1 108.83(6) . .
Cl2 P2 Cl1 101.13(3) . .
N3 P3 N2 118.88(7) . .
N3 P3 Cl3 109.12(6) . .
N2 P3 Cl3 108.29(6) . .
N3 P3 Cl4 110.43(6) . .
N2 P3 Cl4 107.85(6) . .
Cl3 P3 Cl4 100.72(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.4686(19) .
C1 C2 1.530(2) .
C2 C3 1.533(2) .
C2 C4 1.544(2) .
C2 C6 1.545(2) .
C3 O2 1.4684(19) .
C4 C5 1.527(2) .
C6 C7 1.525(2) .
N1 P2 1.5747(15) .
N1 P1 1.5856(14) .
N2 P2 1.5839(14) .
N2 P3 1.5860(14) .
N3 P3 1.5678(14) .
N3 P1 1.5985(14) .
O1 P1 1.5753(11) .
O2 P1 1.5688(12) .
P2 Cl2 1.9951(6) .
P2 Cl1 2.0027(6) .
P3 Cl3 2.0007(6) .
P3 Cl4 2.0043(6) .
