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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/1/52/01/1520144.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_1520144
loop_
_publ_author_name
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Davies, David B.'
'Kilic, A.'
'Uslu, A.'
_publ_section_title
;
 C3H4BrCl4N4O4P3
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              487
_journal_year                    2008
_chemical_formula_sum            'C3 H4 Br Cl4 N4 O4 P3'
_chemical_formula_weight         474.72
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0288(4)
_cell_length_b                   12.2797(4)
_cell_length_c                   18.0331(5)
_cell_measurement_reflns_used    3618
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     2885.11(15)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23902
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    3.934
_exptl_absorpt_correction_T_max  0.6944
_exptl_absorpt_correction_T_min  0.2437
_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    2.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.351
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0384
_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)+(0.0461P)²+5.3624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                2642
_reflns_number_total             3290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-487.cif
_cod_data_source_block           2006src0700
_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/487)

More at:
http://ecrystals.chem.soton.ac.uk/487/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pbca
_cod_database_code               1520144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.2200(3) 0.0673(3) 0.32306(18) 0.0189(7) Uani 1 1 d . . .
H1A H 0.1473 0.0473 0.3314 0.023 Uiso 1 1 calc R . .
H1B H 0.2411 0.0391 0.2739 0.023 Uiso 1 1 calc R . .
C2 C 0.2318(2) 0.1908(3) 0.32492(18) 0.0155(7) Uani 1 1 d . . .
C3 C 0.2074(3) 0.2378(3) 0.40056(18) 0.0203(8) Uani 1 1 d . . .
H3A H 0.2185 0.3175 0.4001 0.024 Uiso 1 1 calc R . .
H3B H 0.1345 0.2238 0.4129 0.024 Uiso 1 1 calc R . .
N1 N 0.3704(2) 0.0256(3) 0.50626(17) 0.0236(7) Uani 1 1 d . . .
N2 N 0.2546(2) -0.0545(3) 0.61979(16) 0.0195(6) Uani 1 1 d . . .
N3 N 0.1631(2) 0.0198(3) 0.49461(16) 0.0222(7) Uani 1 1 d . . .
N4 N 0.3406(2) 0.2229(3) 0.30224(16) 0.0210(7) Uani 1 1 d . . .
O1 O 0.2729(2) 0.1879(2) 0.45552(13) 0.0205(6) Uani 1 1 d . . .
O2 O 0.28356(19) 0.01969(19) 0.38033(13) 0.0188(5) Uani 1 1 d . . .
O3 O 0.3898(2) 0.1573(3) 0.26572(16) 0.0329(7) Uani 1 1 d . . .
O4 O 0.3700(2) 0.3135(2) 0.32012(18) 0.0383(7) Uani 1 1 d . . .
P1 P 0.27063(7) 0.05964(7) 0.46303(5) 0.0163(2) Uani 1 1 d . . .
P2 P 0.36401(6) -0.03519(8) 0.58314(5) 0.0159(2) Uani 1 1 d . . .
P3 P 0.15354(7) -0.03607(7) 0.57283(5) 0.01499(19) Uani 1 1 d . . .
Cl1 Cl 0.43700(7) -0.17769(8) 0.57326(5) 0.0238(2) Uani 1 1 d . . .
Cl2 Cl 0.45054(7) 0.04293(8) 0.65675(5) 0.0278(2) Uani 1 1 d . . .
Cl3 Cl 0.08075(7) -0.17834(8) 0.56227(5) 0.0267(2) Uani 1 1 d . . .
Cl4 Cl 0.05381(6) 0.04648(7) 0.63520(5) 0.0210(2) Uani 1 1 d . . .
Br1 Br 0.14126(3) 0.25579(4) 0.25386(2) 0.03084(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'
Br Br -0.2901 2.4595 '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
O2 C1 C2 109.2(3) . .
C3 C2 C1 112.2(3) . .
C3 C2 N4 109.8(3) . .
C1 C2 N4 110.1(3) . .
C3 C2 Br1 108.3(2) . .
C1 C2 Br1 109.7(2) . .
N4 C2 Br1 106.6(2) . .
O1 C3 C2 109.4(3) . .
P1 N1 P2 121.24(19) . .
P3 N2 P2 120.17(18) . .
P3 N3 P1 121.70(19) . .
O4 N4 O3 125.3(3) . .
O4 N4 C2 117.1(3) . .
O3 N4 C2 117.5(3) . .
C3 O1 P1 118.0(2) . .
C1 O2 P1 119.2(2) . .
N1 P1 O2 107.31(16) . .
N1 P1 O1 106.97(17) . .
O2 P1 O1 103.10(13) . .
N1 P1 N3 117.97(16) . .
O2 P1 N3 109.69(15) . .
O1 P1 N3 110.73(17) . .
N1 P2 N2 118.91(16) . .
N1 P2 Cl2 109.20(13) . .
N2 P2 Cl2 107.63(12) . .
N1 P2 Cl1 108.11(14) . .
N2 P2 Cl1 109.46(13) . .
Cl2 P2 Cl1 102.25(5) . .
N3 P3 N2 118.44(16) . .
N3 P3 Cl4 109.60(13) . .
N2 P3 Cl4 108.24(12) . .
N3 P3 Cl3 109.50(13) . .
N2 P3 Cl3 108.73(13) . .
Cl4 P3 Cl3 100.89(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.447(4) .
C1 C2 1.525(5) .
C2 C3 1.515(5) .
C2 N4 1.527(4) .
C2 Br1 1.916(3) .
C3 O1 1.444(4) .
N1 P1 1.572(3) .
N1 P2 1.577(3) .
N2 P3 1.582(3) .
N2 P2 1.589(3) .
N3 P3 1.574(3) .
N3 P1 1.589(3) .
N4 O4 1.221(4) .
N4 O3 1.222(4) .
O1 P1 1.581(3) .
O2 P1 1.579(2) .
P2 Cl2 1.9883(13) .
P2 Cl1 1.9995(13) .
P3 Cl4 1.9953(12) .
P3 Cl3 1.9970(13) .
