#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:11:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180172 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/68/7106826.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_7106826
loop_
_publ_author_name
'Bappaditya Gole'
'Sankarasekaran Shanmugaraju'
'Arun Kumar Bar'
'Partha Sarathi Mukherjee'
_publ_section_title
;
 Supramolecular polymer for explosives sensing: role of H-bonding in
 enhancement of sensitivity in the solid state
;
_journal_name_full               Chem.Commun.
_journal_page_first              10046
_journal_paper_doi               10.1039/c1cc13925h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C42 H34 O8, 2(C H Cl3)'
_chemical_formula_sum            'C44 H36 Cl6 O8'
_chemical_formula_weight         905.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.907(7)
_cell_angle_beta                 106.550(7)
_cell_angle_gamma                114.877(4)
_cell_formula_units_Z            1
_cell_length_a                   9.0622(6)
_cell_length_b                   10.4386(6)
_cell_length_c                   13.4203(13)
_cell_measurement_temperature    150(2)
_cell_volume                     1061.10(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.1059
_diffrn_reflns_av_sigmaI/netI    0.2502
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19456
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block shape'
_exptl_crystal_F_000             459
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.686
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.686
_refine_ls_R_factor_all          0.2434
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.176
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                1515
_reflns_number_total             6239
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1cc13925h.txt
_cod_data_source_block           complex-2
_cod_original_cell_volume        1061.10(14)
_cod_database_code               7106826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cl1 Cl 0.20310(13) 0.11033(12) 0.31756(9) 0.0953(4) Uani 1 1 d . . .
Cl2 Cl 0.39612(13) 0.10527(12) 0.52519(8) 0.0970(4) Uani 1 1 d . . .
C3 C 0.3730(3) -0.0097(3) 0.9041(3) 0.0401(8) Uani 1 1 d . . .
C4 C 0.4832(3) -0.0745(3) 0.8982(3) 0.0411(8) Uani 1 1 d . . .
O4 O -0.3848(2) 0.3505(2) 0.88021(16) 0.0567(6) Uani 1 1 d . . .
C6 C 0.3912(3) 0.0630(3) 1.0055(3) 0.0394(8) Uani 1 1 d . . .
C7 C 0.0767(3) 0.2404(3) 1.0287(3) 0.0413(8) Uani 1 1 d . . .
C8 C 0.0196(4) 0.4441(3) 1.2556(3) 0.0538(9) Uani 1 1 d . . .
C9 C -0.0544(4) 0.2344(4) 0.9408(3) 0.0490(9) Uani 1 1 d . . .
C10 C -0.1603(3) 0.2949(3) 0.9537(3) 0.0425(8) Uani 1 1 d . . .
O6 O 0.1501(3) 0.4437(2) 1.33322(19) 0.0708(7) Uani 1 1 d . . .
C12 C -0.2970(4) 0.2845(3) 0.8547(3) 0.0498(9) Uani 1 1 d . . .
C13 C -0.1362(4) 0.3613(3) 1.0561(3) 0.0454(9) Uani 1 1 d . . .
C14 C -0.0043(4) 0.3704(3) 1.1458(3) 0.0445(8) Uani 1 1 d . . .
O5 O -0.0682(3) 0.4963(3) 1.27368(18) 0.0811(8) Uani 1 1 d . . .
C16 C 0.1848(4) 0.1761(3) 1.0164(2) 0.0460(8) Uani 1 1 d . . .
C17 C 0.0999(4) 0.3086(3) 1.1311(3) 0.0439(8) Uani 1 1 d . . .
C18 C 0.2783(4) 0.1255(3) 1.0110(2) 0.0452(8) Uani 1 1 d . . .
O3 O -0.3218(3) 0.2288(3) 0.7647(2) 0.0736(8) Uani 1 1 d . . .
C20 C 0.2325(4) -0.0925(4) 0.7096(3) 0.0626(11) Uani 1 1 d . . .
C21 C 0.2478(4) -0.0239(4) 0.8060(3) 0.0525(9) Uani 1 1 d . . .
C22 C 0.4602(4) -0.1479(4) 0.7949(3) 0.0554(10) Uani 1 1 d . . .
C24 C 0.3403(5) -0.1565(4) 0.7038(3) 0.0668(11) Uani 1 1 d . . .
C25 C -0.5196(5) 0.3515(5) 0.7893(3) 0.0615(11) Uani 1 1 d . . .
C26 C 0.1753(10) 0.5081(9) 1.4429(4) 0.124(3) Uani 1 1 d . . .
Cl3 Cl 0.07239(19) -0.14421(14) 0.38885(11) 0.1539(6) Uani 1 1 d . . .
C1S C 0.2597(5) 0.0031(4) 0.3929(3) 0.0713(11) Uani 1 1 d . . .
C50 C -0.5995(7) 0.4286(6) 0.8373(4) 0.0804(14) Uani 1 1 d . . .
C51 C 0.2711(8) 0.4685(6) 1.5184(4) 0.155(2) Uani 1 1 d . . .
H51A H 0.2874 0.5167 1.5893 0.232 Uiso 1 1 calc R . .
H51B H 0.3832 0.4970 1.5128 0.232 Uiso 1 1 calc R . .
H51C H 0.2102 0.3640 1.5065 0.232 Uiso 1 1 calc R . .
H2 H -0.204(3) 0.399(3) 1.0691(19) 0.040(8) Uiso 1 1 d . . .
H5 H 0.530(3) -0.186(3) 0.7911(19) 0.039(8) Uiso 1 1 d . . .
H3 H -0.074(3) 0.194(3) 0.874(2) 0.029(9) Uiso 1 1 d . . .
H4 H 0.181(3) 0.020(3) 0.809(2) 0.049(8) Uiso 1 1 d . . .
H1 H 0.190(3) 0.316(2) 1.1952(19) 0.038(7) Uiso 1 1 d . . .
H16 H -0.457(3) 0.408(3) 0.748(2) 0.057(10) Uiso 1 1 d . . .
H15 H -0.509(4) 0.537(4) 0.877(3) 0.100(15) Uiso 1 1 d . . .
H13 H -0.663(5) 0.363(4) 0.874(3) 0.14(2) Uiso 1 1 d . . .
H10 H 0.322(4) -0.037(4) 0.357(3) 0.109(13) Uiso 1 1 d . . .
H12 H 0.330(3) -0.208(3) 0.635(2) 0.062(10) Uiso 1 1 d . . .
H14 H -0.685(4) 0.434(4) 0.783(3) 0.097(12) Uiso 1 1 d . . .
H11 H 0.148(4) -0.103(3) 0.649(2) 0.059(10) Uiso 1 1 d . . .
H17 H -0.601(4) 0.246(4) 0.749(3) 0.096(14) Uiso 1 1 d . . .
H21 H 0.298(7) 0.586(6) 1.458(5) 0.20(4) Uiso 1 1 d . . .
H26 H 0.155(6) 0.587(5) 1.449(4) 0.16(2) Uiso 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'
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
C6 C3 C21 122.6(3) . . ?
C6 C3 C4 119.5(3) . . ?
C21 C3 C4 117.9(3) . . ?
C6 C4 C22 122.7(3) 2_657 . ?
C6 C4 C3 119.3(3) 2_657 . ?
C22 C4 C3 117.9(3) . . ?
C12 O4 C25 116.1(3) . . ?
C3 C6 C4 121.2(2) . 2_657 ?
C3 C6 C18 119.3(3) . . ?
C4 C6 C18 119.5(3) 2_657 . ?
C17 C7 C9 118.2(3) . . ?
C17 C7 C16 119.6(3) . . ?
C9 C7 C16 122.1(3) . . ?
O5 C8 O6 123.2(3) . . ?
O5 C8 C14 124.6(3) . . ?
O6 C8 C14 112.2(3) . . ?
C7 C9 C10 121.7(3) . . ?
C13 C10 C9 119.3(3) . . ?
C13 C10 C12 122.6(3) . . ?
C9 C10 C12 118.1(3) . . ?
C8 O6 C26 115.0(3) . . ?
O3 C12 O4 124.2(3) . . ?
O3 C12 C10 124.8(3) . . ?
O4 C12 C10 111.0(3) . . ?
C10 C13 C14 120.3(3) . . ?
C13 C14 C17 119.5(3) . . ?
C13 C14 C8 119.0(3) . . ?
C17 C14 C8 121.5(3) . . ?
C18 C16 C7 177.1(3) . . ?
C7 C17 C14 121.0(3) . . ?
C16 C18 C6 179.2(3) . . ?
C21 C20 C24 120.0(4) . . ?
C20 C21 C3 122.1(3) . . ?
C24 C22 C4 121.8(3) . . ?
C22 C24 C20 120.3(4) . . ?
O4 C25 C50 106.3(3) . . ?
C51 C26 O6 112.9(4) . . ?
Cl3 C1S Cl2 110.8(2) . . ?
Cl3 C1S Cl1 109.65(19) . . ?
Cl2 C1S Cl1 111.1(2) . . ?
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
Cl1 C1S 1.732(3) . ?
Cl2 C1S 1.733(4) . ?
C3 C6 1.405(4) . ?
C3 C21 1.415(4) . ?
C3 C4 1.435(3) . ?
C4 C6 1.410(4) 2_657 ?
C4 C22 1.413(4) . ?
O4 C12 1.336(3) . ?
O4 C25 1.465(3) . ?
C6 C4 1.410(4) 2_657 ?
C6 C18 1.440(3) . ?
C7 C17 1.383(4) . ?
C7 C9 1.388(4) . ?
C7 C16 1.434(3) . ?
C8 O5 1.198(3) . ?
C8 O6 1.336(3) . ?
C8 C14 1.488(4) . ?
C9 C10 1.388(4) . ?
C10 C13 1.374(4) . ?
C10 C12 1.491(4) . ?
O6 C26 1.453(5) . ?
C12 O3 1.189(3) . ?
C13 C14 1.395(4) . ?
C14 C17 1.391(3) . ?
C16 C18 1.185(3) . ?
C20 C21 1.342(4) . ?
C20 C24 1.409(4) . ?
C22 C24 1.349(4) . ?
C25 C50 1.490(5) . ?
C26 C51 1.361(6) . ?
Cl3 C1S 1.726(4) . ?
