#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002011
loop_
_publ_author_name
'Chandrasekhar, V.'
'Chivers, T.'
'Parvez, M.'
_publ_section_title
;
 Structure of 2,2,4,4,6-pentaphenyl-2,4,1,3,5-diphosphatriazine; a
 six-membered P₂N₃C ring
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              393
_journal_page_last               394
_journal_paper_doi               10.1107/S0108270192009715
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C31 H25 N3 P2'
_chemical_formula_weight         501.51
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
;
Cromer & Waber (1974) and Stewart, Davidson & Simpson (1965)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 116.340(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.760(2)
_cell_length_b                   10.832(2)
_cell_length_c                   16.611(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2541.3(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ (1.0-6.67° min⁻¹)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71093
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4011
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.045
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type
;
empirical (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_goodness_of_fit_obs   1.77
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2159
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         <0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          2159
_reflns_number_total             3892
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1015.cif
_cod_data_source_block           br1015_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2002011
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P(1) .41670(5) .00680(6) .25607(5)
N(1) .42870(10) -.1424(2) .26030(10)
N(2) .5000 .0847(3) .2500
C(1) .5000 -.1944(3) .2500
C(2) .5000 -.3332(3) .2500
C(3) .5576(2) -.3985(3) .2222(2)
C(4) .5567(2) -.5252(3) .2213(2)
C(5) .5000 -.5903(4) .2500
C(6) .4009(2) .0591(2) .3512(2)
C(7) .4700(2) .1276(3) .4189(2)
C(8) .4576(2) .1638(3) .4927(2)
C(9) .3758(3) .1353(3) .4987(2)
C(10) .3063(2) .0686(4) .4315(2)
C(11) .3185(2) .0304(3) .3580(2)
C(12) .3050(2) .0401(2) .1617(2)
C(13) .2821(2) .1608(3) .1334(2)
C(14) .1962(2) .1889(3) .0622(2)
C(15) .1324(2) .0981(3) .0183(2)
C(16) .1532(2) -.0209(3) .0459(2)
C(17) .2390(2) -.0514(3) .1177(2)
H(1) .594(2) -.359(3) .206(2)
H(2) .592(2) -.565(3) .201(2)
H(3) .5000 -.678(4) .2500
H(4) .526(2) .150(2) .411(2)
H(5) .499(2) .210(3) .538(2)
H(6) .369(2) .162(3) .552(2)
H(7) .247(2) .051(3) .431(2)
H(8) .274(2) -.014(2) .314(2)
H(9) .327(2) .221(2) .160(2)
H(10) .184(2) .266(3) .047(2)
H(11) .076(2) .120(3) -.032(2)
H(12) .111(2) -.088(2) .012(2)
H(13) .256(2) -.131(3) .140(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) P(1) N(2) 116.40(10) yes
N(1) P(1) C(6) 109.50(10) yes
N(1) P(1) C(12) 106.70(10) yes
N(2) P(1) C(6) 109.10(10) yes
N(2) P(1) C(12) 110.60(10) yes
C(6) P(1) C(12) 103.80(10) yes
P(1) N(1) C(1) 120.1(2) yes
P(1) N(2) P(1') 116.4(2) yes
N(1) C(1) N(1') 130.1(3) yes
N(1) C(1) C(2) 114.9(2) yes
C(1) C(2) C(3) 120.8(2) yes
C(3) C(2) C(3') 118.4(3) yes
C(2) C(3) C(4) 120.7(3) yes
C(3) C(4) C(5) 120.9(3) yes
C(4) C(5) C(4') 118.4(4) yes
P(1) C(6) C(7) 121.1(2) yes
P(1) C(6) C(11) 120.0(2) yes
C(7) C(6) C(11) 118.9(3) yes
C(6) C(7) C(8) 120.2(3) yes
C(7) C(8) C(9) 120.6(3) yes
C(8) C(9) C(10) 119.7(3) yes
C(9) C(10) C(11) 120.2(3) yes
C(6) C(11) C(10) 120.4(3) yes
P(1) C(12) C(13) 119.5(2) yes
P(1) C(12) C(17) 122.1(2) yes
C(13) C(12) C(17) 118.4(3) yes
C(12) C(13) C(14) 120.6(3) yes
C(13) C(14) C(15) 120.6(3) yes
C(14) C(15) C(16) 119.6(3) yes
C(15) C(16) C(17) 120.8(3) yes
C(12) C(17) C(16) 120.0(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P(1) N(1) 1.626(2) yes
P(1) N(2) 1.601(2) yes
P(1) C(6) 1.798(3) yes
P(1) C(12) 1.799(3) yes
N(1) C(1) 1.334(2) yes
C(1) C(2) 1.504(5) yes
C(2) C(3) 1.382(3) yes
C(3) C(4) 1.372(4) yes
C(3) H(1) 0.84(3) no
C(4) C(5) 1.378(4) yes
C(4) H(2) 0.88(3) no
C(5) H(3) 0.95(4) no
C(6) C(7) 1.383(4) yes
C(6) C(11) 1.387(4) yes
C(7) C(8) 1.382(4) yes
C(7) H(4) 0.98(3) no
C(8) C(9) 1.371(4) yes
C(8) H(5) 0.90(3) no
C(9) C(10) 1.372(4) yes
C(9) H(6) 0.98(3) no
C(10) C(11) 1.382(4) yes
C(10) H(7) 0.94(3) no
C(11) H(8) 0.90(3) no
C(12) C(13) 1.382(4) yes
C(12) C(17) 1.387(4) yes
C(13) C(14) 1.379(4) yes
C(13) H(9) 0.92(3) no
C(14) C(15) 1.363(4) yes
C(14) H(10) 0.87(3) no
C(15) C(16) 1.358(4) yes
C(15) H(11) 0.95(3) no
C(16) C(17) 1.390(4) yes
C(16) H(12) 0.98(3) no
C(17) H(13) 0.92(3) no
