#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005610.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_7005610
loop_
_publ_author_name
'Beşli, Serap'
'Coles, Simon J.'
'Davies, David B.'
'Hursthouse, Michael B.'
'Kiliç, Adem'
'Shaw, Robert A.'
_publ_section_title
;
 A spiro to ansa rearrangement in cyclotriphosphazene derivatives.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2792
_journal_page_last               2801
_journal_paper_doi               10.1039/b703541a
_journal_year                    2007
_chemical_formula_sum            'C8 H9 Cl3 N3 O3 P3'
_chemical_formula_weight         394.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.5880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5409(2)
_cell_length_b                   17.1394(3)
_cell_length_c                   10.6213(3)
_cell_measurement_reflns_used    3448
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     1464.83(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19576
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.8311
_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    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0386P)²+0.9335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                2830
_reflns_number_total             3352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703541a.txt
_cod_data_source_block           8e
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7005610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6275(3) 0.51694(11) 0.1951(2) 0.0264(4) Uani 1 1 d . . .
H1A H 0.5680 0.5332 0.2563 0.032 Uiso 1 1 calc R . .
H1B H 0.6125 0.5576 0.1258 0.032 Uiso 1 1 calc R . .
C2 C 0.8111(3) 0.50363(11) 0.2715(2) 0.0245(4) Uani 1 1 d . . .
H2A H 0.8782 0.5102 0.2123 0.029 Uiso 1 1 calc R . .
H2B H 0.8518 0.5404 0.3474 0.029 Uiso 1 1 calc R . .
C3 C 0.3511(2) 0.12564(11) 0.25814(19) 0.0180(4) Uani 1 1 d . . .
C4 C 0.3513(2) 0.08295(12) 0.3687(2) 0.0227(4) Uani 1 1 d . . .
H4 H 0.3877 0.1056 0.4553 0.027 Uiso 1 1 calc R . .
C5 C 0.2967(3) 0.00601(12) 0.3495(2) 0.0274(5) Uani 1 1 d . . .
H5 H 0.2971 -0.0247 0.4241 0.033 Uiso 1 1 calc R . .
C6 C 0.2418(3) -0.02639(12) 0.2225(2) 0.0284(5) Uani 1 1 d . . .
H6 H 0.2049 -0.0790 0.2103 0.034 Uiso 1 1 calc R . .
C7 C 0.2408(3) 0.01831(13) 0.1133(2) 0.0270(5) Uani 1 1 d . . .
H7 H 0.2023 -0.0038 0.0263 0.032 Uiso 1 1 calc R . .
C8 C 0.2959(2) 0.09535(12) 0.1303(2) 0.0229(4) Uani 1 1 d . . .
H8 H 0.2956 0.1262 0.0559 0.028 Uiso 1 1 calc R . .
N1 N 0.5859(2) 0.32253(9) 0.29424(17) 0.0205(4) Uani 1 1 d . . .
N2 N 0.6464(2) 0.18716(9) 0.18479(17) 0.0218(4) Uani 1 1 d . . .
N3 N 0.7522(2) 0.32519(9) 0.11866(17) 0.0222(4) Uani 1 1 d . . .
O1 O 0.56670(17) 0.44158(8) 0.13415(14) 0.0226(3) Uani 1 1 d . . .
O2 O 0.81898(17) 0.42379(8) 0.31875(14) 0.0226(3) Uani 1 1 d . . .
O3 O 0.40051(16) 0.20491(7) 0.27631(14) 0.0190(3) Uani 1 1 d . . .
P1 P 0.67921(6) 0.37266(3) 0.21552(5) 0.01730(12) Uani 1 1 d . . .
P2 P 0.58315(6) 0.23085(3) 0.29038(5) 0.01733(12) Uani 1 1 d . . .
P3 P 0.72405(6) 0.23527(3) 0.09329(5) 0.01704(12) Uani 1 1 d . . .
Cl1 Cl 0.71845(6) 0.18916(3) 0.47261(5) 0.02415(13) Uani 1 1 d . . .
Cl2 Cl 0.93807(6) 0.18506(3) 0.10013(5) 0.02508(13) Uani 1 1 d . . .
Cl3 Cl 0.59013(7) 0.21608(3) -0.09806(5) 0.03078(14) 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
_geom_angle_publ_flag
O1 C1 C2 104.69(15) . . ?
O2 C2 C1 104.24(15) . . ?
C8 C3 C4 122.61(18) . . ?
C8 C3 O3 118.84(17) . . ?
C4 C3 O3 118.45(17) . . ?
C3 C4 C5 118.19(19) . . ?
C6 C5 C4 120.6(2) . . ?
C5 C6 C7 119.80(19) . . ?
C6 C7 C8 120.5(2) . . ?
C3 C8 C7 118.23(19) . . ?
P2 N1 P1 122.23(10) . . ?
P3 N2 P2 120.08(10) . . ?
P3 N3 P1 122.80(10) . . ?
C1 O1 P1 110.94(12) . . ?
C2 O2 P1 110.17(12) . . ?
C3 O3 P2 121.49(11) . . ?
O1 P1 O2 98.25(7) . . ?
O1 P1 N1 111.79(8) . . ?
O2 P1 N1 109.22(8) . . ?
O1 P1 N3 109.01(8) . . ?
O2 P1 N3 111.19(8) . . ?
N1 P1 N3 115.97(9) . . ?
N1 P2 O3 106.82(8) . . ?
N1 P2 N2 118.99(9) . . ?
O3 P2 N2 111.07(8) . . ?
N1 P2 Cl1 109.23(7) . . ?
O3 P2 Cl1 102.72(6) . . ?
N2 P2 Cl1 106.81(7) . . ?
N3 P3 N2 118.60(9) . . ?
N3 P3 Cl3 109.82(7) . . ?
N2 P3 Cl3 108.94(7) . . ?
N3 P3 Cl2 109.32(7) . . ?
N2 P3 Cl2 108.69(7) . . ?
Cl3 P3 Cl2 99.84(3) . . ?
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
C1 O1 1.460(2) . ?
C1 C2 1.522(3) . ?
C2 O2 1.451(2) . ?
C3 C8 1.380(3) . ?
C3 C4 1.383(3) . ?
C3 O3 1.417(2) . ?
C4 C5 1.391(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.387(3) . ?
C7 C8 1.393(3) . ?
N1 P2 1.5718(16) . ?
N1 P1 1.5871(16) . ?
N2 P3 1.5802(16) . ?
N2 P2 1.5861(16) . ?
N3 P3 1.5692(17) . ?
N3 P1 1.5935(17) . ?
O1 P1 1.5839(14) . ?
O2 P1 1.5867(14) . ?
O3 P2 1.5802(13) . ?
P2 Cl1 2.0230(7) . ?
P3 Cl3 1.9971(7) . ?
P3 Cl2 1.9995(7) . ?
