#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:39:19 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185299 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/92/7039259.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_7039259
loop_
_publ_author_name
'Sain, Dibyendu'
'Kumari, Chanda'
'Kumar, Ashish'
'Nayek, Hari Pada'
'Dey, Swapan'
_publ_section_title
;
 Lead ion induced chemodosimeter approach of a tripodal hydroxyl-quinoline
 based phospho-ester through P-O bond cleavage.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9187
_journal_page_last               9192
_journal_paper_doi               10.1039/c6dt00941g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C30 H21 O4 P'
_chemical_formula_weight         476.44
_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
_audit_update_record
;
2016-04-19 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 125.688(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7844(15)
_cell_length_b                   9.8719(11)
_cell_length_c                   21.2839(19)
_cell_measurement_reflns_used    30574
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      1.82
_cell_volume                     2352.4(4)
_computing_data_collection       'APEX 2'
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  'Microsoft word 2007'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30574
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0487
_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)+(0.0514P)²+0.6439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                3275
_reflns_number_total             5372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00941g2.cif
_cod_data_source_block           shelxl_np
_cod_depositor_comments
'Adding full bibliography for 7039257--7039259.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7039259
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
P1 P 0.26759(5) -0.69936(5) 0.03863(3) 0.04840(16) Uani 1 1 d .
O1 O 0.18014(12) -0.69596(13) -0.05237(7) 0.0529(4) Uani 1 1 d .
O2 O 0.36891(12) -0.79527(14) 0.05231(8) 0.0534(4) Uani 1 1 d .
O3 O 0.20708(12) -0.78975(14) 0.06751(8) 0.0540(4) Uani 1 1 d .
O21 O 0.29967(14) -0.56832(15) 0.07550(9) 0.0656(4) Uani 1 1 d .
C1 C 0.09590(17) -0.5918(2) -0.09327(11) 0.0485(5) Uani 1 1 d .
C2 C 0.0096(2) -0.5665(2) -0.08293(13) 0.0631(6) Uani 1 1 d .
H2 H 0.0069 -0.6161 -0.0468 0.076 Uiso 1 1 calc R
C3 C -0.0752(2) -0.4660(3) -0.12642(17) 0.0807(8) Uani 1 1 d .
H3 H -0.1343 -0.4482 -0.1192 0.097 Uiso 1 1 calc R
C4 C -0.0713(2) -0.3946(3) -0.17917(17) 0.0875(9) Uani 1 1 d .
H4 H -0.1280 -0.3275 -0.2077 0.105 Uiso 1 1 calc R
C5 C 0.0171(2) -0.4197(2) -0.19181(13) 0.0676(6) Uani 1 1 d .
C6 C 0.0231(3) -0.3497(3) -0.24715(18) 0.1070(11) Uani 1 1 d .
H6 H -0.0330 -0.2827 -0.2769 0.128 Uiso 1 1 calc R
C7 C 0.1077(4) -0.3773(4) -0.25794(19) 0.1221(14) Uani 1 1 d .
H7 H 0.1099 -0.3292 -0.2947 0.146 Uiso 1 1 calc R
C8 C 0.1922(3) -0.4774(4) -0.21438(18) 0.1002(10) Uani 1 1 d .
H8 H 0.2506 -0.4955 -0.2223 0.120 Uiso 1 1 calc R
C9 C 0.1908(2) -0.5494(3) -0.16031(13) 0.0677(6) Uani 1 1 d .
H9 H 0.2473 -0.6168 -0.1321 0.081 Uiso 1 1 calc R
C10 C 0.10395(18) -0.5216(2) -0.14723(11) 0.0516(5) Uani 1 1 d .
C11 C 0.42470(19) -0.7751(2) 0.01450(12) 0.0538(5) Uani 1 1 d .
C12 C 0.5081(2) -0.6768(3) 0.03945(16) 0.0738(7) Uani 1 1 d .
H12 H 0.5291 -0.6225 0.0813 0.089 Uiso 1 1 calc R
C13 C 0.5622(3) -0.6582(3) 0.0015(2) 0.0956(10) Uani 1 1 d .
H13 H 0.6193 -0.5906 0.0181 0.115 Uiso 1 1 calc R
C14 C 0.5328(3) -0.7365(4) -0.0586(2) 0.0954(10) Uani 1 1 d .
H14 H 0.5687 -0.7211 -0.0838 0.114 Uiso 1 1 calc R
C15 C 0.4481(2) -0.8424(3) -0.08457(15) 0.0748(7) Uani 1 1 d .
C16 C 0.4163(3) -0.9299(4) -0.14631(19) 0.1044(11) Uani 1 1 d .
H16 H 0.4513 -0.9182 -0.1723 0.125 Uiso 1 1 calc R
C17 C 0.3363(3) -1.0298(4) -0.16817(19) 0.1141(13) Uani 1 1 d .
H17 H 0.3166 -1.0857 -0.2092 0.137 Uiso 1 1 calc R
C18 C 0.2824(3) -1.0510(3) -0.13035(18) 0.0982(10) Uani 1 1 d .
H18 H 0.2273 -1.1206 -0.1462 0.118 Uiso 1 1 calc R
C19 C 0.3105(2) -0.9699(3) -0.07023(15) 0.0710(7) Uani 1 1 d .
H19 H 0.2751 -0.9851 -0.0447 0.085 Uiso 1 1 calc R
C20 C 0.39262(19) -0.8634(2) -0.04647(13) 0.0563(5) Uani 1 1 d .
C21 C 0.18906(18) -0.9308(2) 0.05292(12) 0.0529(5) Uani 1 1 d .
C22 C 0.1033(2) -0.9786(3) -0.01795(14) 0.0684(6) Uani 1 1 d .
H22 H 0.0537 -0.9194 -0.0585 0.082 Uiso 1 1 calc R
C23 C 0.0900(2) -1.1201(3) -0.02974(18) 0.0829(8) Uani 1 1 d .
H23 H 0.0317 -1.1541 -0.0786 0.099 Uiso 1 1 calc R
C24 C 0.1608(3) -1.2069(3) 0.0290(2) 0.0803(8) Uani 1 1 d .
H24 H 0.1515 -1.2997 0.0198 0.096 Uiso 1 1 calc R
C25 C 0.2487(2) -1.1584(2) 0.10432(16) 0.0641(6) Uani 1 1 d .
C26 C 0.3231(3) -1.2458(3) 0.1674(2) 0.0840(9) Uani 1 1 d .
H26 H 0.3139 -1.3391 0.1602 0.101 Uiso 1 1 calc R
C27 C 0.4080(3) -1.1951(3) 0.2385(2) 0.0868(9) Uani 1 1 d .
H27 H 0.4558 -1.2539 0.2796 0.104 Uiso 1 1 calc R
C28 C 0.4240(2) -1.0563(3) 0.25041(15) 0.0768(7) Uani 1 1 d .
H28 H 0.4836 -1.0231 0.2992 0.092 Uiso 1 1 calc R
C29 C 0.3533(2) -0.9681(2) 0.19128(13) 0.0614(6) Uani 1 1 d .
H29 H 0.3643 -0.8753 0.2003 0.074 Uiso 1 1 calc R
C30 C 0.26328(19) -1.0168(2) 0.11624(13) 0.0519(5) 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O21 P1 O2 118.91(9)
O21 P1 O3 111.15(9)
O2 P1 O3 101.72(7)
O21 P1 O1 114.95(8)
O2 P1 O1 101.60(7)
O3 P1 O1 107.04(8)
C1 O1 P1 122.61(12)
C11 O2 P1 122.04(12)
C21 O3 P1 122.53(12)
C2 C1 C10 122.7(2)
C2 C1 O1 121.33(19)
C10 C1 O1 115.91(17)
C1 C2 C3 119.9(2)
C1 C2 H2 120.0
C3 C2 H2 120.0
C4 C3 C2 119.9(3)
C4 C3 H3 120.1
C2 C3 H3 120.1
C3 C4 C5 121.4(2)
C3 C4 H4 119.3
C5 C4 H4 119.3
C6 C5 C4 123.3(3)
C6 C5 C10 118.0(3)
C4 C5 C10 118.7(2)
C7 C6 C5 121.6(3)
C7 C6 H6 119.2
C5 C6 H6 119.2
C6 C7 C8 120.2(3)
C6 C7 H7 119.9
C8 C7 H7 119.9
C9 C8 C7 121.0(3)
C9 C8 H8 119.5
C7 C8 H8 119.5
C8 C9 C10 119.9(3)
C8 C9 H9 120.0
C10 C9 H9 120.0
C1 C10 C9 123.4(2)
C1 C10 C5 117.3(2)
C9 C10 C5 119.3(2)
C12 C11 C20 123.0(2)
C12 C11 O2 119.8(2)
C20 C11 O2 117.14(19)
C11 C12 C13 119.1(3)
C11 C12 H12 120.5
C13 C12 H12 120.5
C14 C13 C12 120.7(3)
C14 C13 H13 119.6
C12 C13 H13 119.6
C13 C14 C15 121.3(3)
C13 C14 H14 119.3
C15 C14 H14 119.3
C16 C15 C14 123.5(3)
C16 C15 C20 117.7(3)
C14 C15 C20 118.8(3)
C17 C16 C15 121.2(3)
C17 C16 H16 119.4
C15 C16 H16 119.4
C16 C17 C18 121.1(3)
C16 C17 H17 119.4
C18 C17 H17 119.4
C19 C18 C17 120.0(3)
C19 C18 H18 120.0
C17 C18 H18 120.0
C18 C19 C20 120.4(3)
C18 C19 H19 119.8
C20 C19 H19 119.8
C11 C20 C19 123.4(2)
C11 C20 C15 117.0(2)
C19 C20 C15 119.6(2)
C22 C21 C30 122.3(2)
C22 C21 O3 121.1(2)
C30 C21 O3 116.57(19)
C21 C22 C23 118.9(3)
C21 C22 H22 120.5
C23 C22 H22 120.5
C24 C23 C22 120.9(3)
C24 C23 H23 119.5
C22 C23 H23 119.5
C23 C24 C25 120.8(2)
C23 C24 H24 119.6
C25 C24 H24 119.6
C26 C25 C24 122.5(3)
C26 C25 C30 119.0(3)
C24 C25 C30 118.4(2)
C27 C26 C25 120.7(3)
C27 C26 H26 119.7
C25 C26 H26 119.7
C26 C27 C28 120.6(3)
C26 C27 H27 119.7
C28 C27 H27 119.7
C29 C28 C27 120.7(3)
C29 C28 H28 119.7
C27 C28 H28 119.7
C28 C29 C30 120.5(2)
C28 C29 H29 119.8
C30 C29 H29 119.8
C21 C30 C25 118.5(2)
C21 C30 C29 123.0(2)
C25 C30 C29 118.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P1 O21 1.4422(15)
P1 O2 1.5677(14)
P1 O3 1.5709(14)
P1 O1 1.5752(14)
O1 C1 1.409(2)
O2 C11 1.415(2)
O3 C21 1.417(3)
C1 C2 1.353(3)
C1 C10 1.400(3)
C2 C3 1.394(3)
C2 H2 0.9300
C3 C4 1.353(4)
C3 H3 0.9300
C4 C5 1.415(4)
C4 H4 0.9300
C5 C6 1.409(4)
C5 C10 1.421(3)
C6 C7 1.343(5)
C6 H6 0.9300
C7 C8 1.390(5)
C7 H7 0.9300
C8 C9 1.362(4)
C8 H8 0.9300
C9 C10 1.405(3)
C9 H9 0.9300
C11 C12 1.354(3)
C11 C20 1.403(3)
C12 C13 1.394(4)
C12 H12 0.9300
C13 C14 1.340(4)
C13 H13 0.9300
C14 C15 1.417(4)
C14 H14 0.9300
C15 C16 1.412(4)
C15 C20 1.417(3)
C16 C17 1.345(5)
C16 H16 0.9300
C17 C18 1.393(5)
C17 H17 0.9300
C18 C19 1.360(4)
C18 H18 0.9300
C19 C20 1.406(3)
C19 H19 0.9300
C21 C22 1.347(3)
C21 C30 1.406(3)
C22 C23 1.412(4)
C22 H22 0.9300
C23 C24 1.351(4)
C23 H23 0.9300
C24 C25 1.415(4)
C24 H24 0.9300
C25 C26 1.411(4)
C25 C30 1.414(3)
C26 C27 1.359(4)
C26 H26 0.9300
C27 C28 1.387(4)
C27 H27 0.9300
C28 C29 1.364(3)
C28 H28 0.9300
C29 C30 1.418(3)
C29 H29 0.9300
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O21 P1 O1 C1 -29.40(17)
O2 P1 O1 C1 -159.18(14)
O3 P1 O1 C1 94.57(15)
O21 P1 O2 C11 -76.83(18)
O3 P1 O2 C11 160.79(15)
O1 P1 O2 C11 50.42(16)
O21 P1 O3 C21 -166.87(15)
O2 P1 O3 C21 -39.30(17)
O1 P1 O3 C21 66.86(16)
P1 O1 C1 C2 -59.8(2)
P1 O1 C1 C10 123.09(16)
C10 C1 C2 C3 -0.7(3)
O1 C1 C2 C3 -177.57(19)
C1 C2 C3 C4 0.3(4)
C2 C3 C4 C5 0.3(4)
C3 C4 C5 C6 178.7(3)
C3 C4 C5 C10 -0.6(4)
C4 C5 C6 C7 -179.4(3)
C10 C5 C6 C7 -0.1(4)
C5 C6 C7 C8 0.3(5)
C6 C7 C8 C9 0.1(5)
C7 C8 C9 C10 -0.8(4)
C2 C1 C10 C9 -178.0(2)
O1 C1 C10 C9 -1.0(3)
C2 C1 C10 C5 0.4(3)
O1 C1 C10 C5 177.39(17)
C8 C9 C10 C1 179.4(2)
C8 C9 C10 C5 1.1(3)
C6 C5 C10 C1 -179.1(2)
C4 C5 C10 C1 0.3(3)
C6 C5 C10 C9 -0.6(3)
C4 C5 C10 C9 178.8(2)
P1 O2 C11 C12 77.2(2)
P1 O2 C11 C20 -105.00(19)
C20 C11 C12 C13 2.4(4)
O2 C11 C12 C13 -179.9(2)
C11 C12 C13 C14 -0.3(4)
C12 C13 C14 C15 -1.4(5)
C13 C14 C15 C16 -178.4(3)
C13 C14 C15 C20 1.0(4)
C14 C15 C16 C17 179.3(3)
C20 C15 C16 C17 -0.1(4)
C15 C16 C17 C18 -0.4(5)
C16 C17 C18 C19 0.0(5)
C17 C18 C19 C20 0.8(4)
C12 C11 C20 C19 176.7(2)
O2 C11 C20 C19 -1.0(3)
C12 C11 C20 C15 -2.7(3)
O2 C11 C20 C15 179.62(17)
C18 C19 C20 C11 179.3(2)
C18 C19 C20 C15 -1.3(3)
C16 C15 C20 C11 -179.7(2)
C14 C15 C20 C11 0.9(3)
C16 C15 C20 C19 0.9(3)
C14 C15 C20 C19 -178.5(2)
P1 O3 C21 C22 -74.1(2)
P1 O3 C21 C30 107.15(17)
C30 C21 C22 C23 -2.2(3)
O3 C21 C22 C23 179.18(19)
C21 C22 C23 C24 0.8(4)
C22 C23 C24 C25 1.2(4)
C23 C24 C25 C26 179.1(2)
C23 C24 C25 C30 -1.9(3)
C24 C25 C26 C27 178.8(2)
C30 C25 C26 C27 -0.3(3)
C25 C26 C27 C28 -0.7(4)
C26 C27 C28 C29 1.3(4)
C27 C28 C29 C30 -1.0(3)
C22 C21 C30 C25 1.4(3)
O3 C21 C30 C25 -179.83(16)
C22 C21 C30 C29 -179.54(19)
O3 C21 C30 C29 -0.8(3)
C26 C25 C30 C21 179.66(18)
C24 C25 C30 C21 0.6(3)
C26 C25 C30 C29 0.6(3)
C24 C25 C30 C29 -178.47(19)
C28 C29 C30 C21 -179.0(2)
C28 C29 C30 C25 0.0(3)
