#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005611.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_7005611
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            'C6 H12 Cl3 N4 O2 P3'
_chemical_formula_weight         371.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.544(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6475(2)
_cell_length_b                   8.1876(2)
_cell_length_c                   17.5451(4)
_cell_measurement_reflns_used    3129
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     1370.50(5)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12031
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.8225
_exptl_absorpt_correction_T_min  0.6303
_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    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0258P)²+1.0943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                2796
_reflns_number_total             3115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703541a.txt
_cod_data_source_block           8f
_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)/c
_cod_database_code               7005611
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.20628(19) 0.7147(2) -0.00272(11) 0.0198(4) Uani 1 1 d . . .
H1A H -0.1832 0.6437 -0.0448 0.024 Uiso 1 1 calc R . .
H1B H -0.3023 0.7582 -0.0174 0.024 Uiso 1 1 calc R . .
C2 C -0.19462(18) 0.6212(2) 0.07206(10) 0.0168(4) Uani 1 1 d . . .
H2A H -0.2558 0.6698 0.1066 0.020 Uiso 1 1 calc R . .
H2B H -0.2215 0.5055 0.0625 0.020 Uiso 1 1 calc R . .
C3 C 0.10666(18) 1.2705(2) 0.20486(11) 0.0172(4) Uani 1 1 d . . .
H3A H 0.0724 1.2217 0.2502 0.021 Uiso 1 1 calc R . .
H3B H 0.0279 1.2786 0.1619 0.021 Uiso 1 1 calc R . .
C4 C 0.1744(2) 1.4371(2) 0.22427(12) 0.0212(4) Uani 1 1 d . . .
H4A H 0.1729 1.5045 0.1773 0.025 Uiso 1 1 calc R . .
H4B H 0.1258 1.4968 0.2616 0.025 Uiso 1 1 calc R . .
C5 C 0.3238(2) 1.3953(2) 0.25927(11) 0.0202(4) Uani 1 1 d . . .
H5A H 0.3288 1.3632 0.3140 0.024 Uiso 1 1 calc R . .
H5B H 0.3873 1.4890 0.2557 0.024 Uiso 1 1 calc R . .
C6 C 0.36165(18) 1.2524(2) 0.21071(11) 0.0173(4) Uani 1 1 d . . .
H6A H 0.4079 1.2910 0.1673 0.021 Uiso 1 1 calc R . .
H6B H 0.4248 1.1749 0.2423 0.021 Uiso 1 1 calc R . .
N1 N 0.06068(14) 0.92550(18) 0.13665(8) 0.0143(3) Uani 1 1 d . . .
N2 N 0.33458(14) 0.93562(18) 0.11295(8) 0.0143(3) Uani 1 1 d . . .
N3 N 0.14982(15) 0.72344(19) 0.03271(9) 0.0175(3) Uani 1 1 d . . .
N4 N 0.22471(14) 1.17509(17) 0.18223(8) 0.0127(3) Uani 1 1 d . . .
O1 O -0.10525(13) 0.84700(15) 0.01244(7) 0.0170(3) Uani 1 1 d . . .
O2 O -0.04885(13) 0.63426(15) 0.10555(7) 0.0175(3) Uani 1 1 d . . .
P1 P 0.02329(4) 0.78893(5) 0.07345(2) 0.01211(10) Uani 1 1 d . . .
P2 P 0.21636(4) 0.98184(5) 0.16451(2) 0.01071(10) Uani 1 1 d . . .
P3 P 0.30124(4) 0.79709(5) 0.05111(2) 0.01337(10) Uani 1 1 d . . .
Cl1 Cl 0.27867(5) 0.86891(5) 0.26939(2) 0.01877(11) Uani 1 1 d . . .
Cl2 Cl 0.43557(5) 0.60876(6) 0.08009(3) 0.02289(11) Uani 1 1 d . . .
Cl3 Cl 0.36538(5) 0.86743(6) -0.04740(3) 0.02621(12) 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 104.91(14) . . ?
O2 C2 C1 104.98(13) . . ?
N4 C3 C4 102.10(13) . . ?
C5 C4 C3 103.72(15) . . ?
C4 C5 C6 103.83(15) . . ?
N4 C6 C5 103.93(14) . . ?
P2 N1 P1 122.17(9) . . ?
P3 N2 P2 118.09(9) . . ?
P3 N3 P1 121.96(9) . . ?
C3 N4 C6 111.47(13) . . ?
C3 N4 P2 123.39(11) . . ?
C6 N4 P2 120.03(11) . . ?
C1 O1 P1 109.60(11) . . ?
C2 O2 P1 111.47(11) . . ?
N1 P1 O1 109.63(8) . . ?
N1 P1 O2 112.48(7) . . ?
O1 P1 O2 97.96(7) . . ?
N1 P1 N3 116.26(8) . . ?
O1 P1 N3 111.82(8) . . ?
O2 P1 N3 107.19(8) . . ?
N1 P2 N2 118.73(8) . . ?
N1 P2 N4 111.39(8) . . ?
N2 P2 N4 108.74(8) . . ?
N1 P2 Cl1 106.41(6) . . ?
N2 P2 Cl1 105.05(6) . . ?
N4 P2 Cl1 105.52(6) . . ?
N3 P3 N2 120.59(8) . . ?
N3 P3 Cl3 109.29(6) . . ?
N2 P3 Cl3 109.30(6) . . ?
N3 P3 Cl2 107.45(6) . . ?
N2 P3 Cl2 108.55(6) . . ?
Cl3 P3 Cl2 99.60(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 1.455(2) . ?
C1 C2 1.509(2) . ?
C2 O2 1.445(2) . ?
C3 N4 1.483(2) . ?
C3 C4 1.529(2) . ?
C4 C5 1.519(3) . ?
C5 C6 1.523(2) . ?
C6 N4 1.483(2) . ?
N1 P2 1.5777(14) . ?
N1 P1 1.5782(15) . ?
N2 P3 1.5696(15) . ?
N2 P2 1.6027(14) . ?
N3 P3 1.5690(15) . ?
N3 P1 1.5963(15) . ?
N4 P2 1.6122(14) . ?
O1 P1 1.5859(13) . ?
O2 P1 1.5880(12) . ?
P2 Cl1 2.0673(6) . ?
P3 Cl3 2.0048(6) . ?
P3 Cl2 2.0297(7) . ?
