#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:15:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180496 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/65/7216535.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_7216535
loop_
_publ_author_name
'Jones, Charlotte L.'
'Wilson, Chick C.'
'Thomas, Lynne H.'
_publ_section_title
;
 Turning colour on and off using molecular disorder and proton transfer in
 multi-component molecular complexes
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5849
_journal_paper_doi               10.1039/c4ce00229f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C32 H26 I3 N7 O14'
_chemical_formula_weight         1113.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.099(4)
_cell_angle_beta                 103.810(4)
_cell_angle_gamma                92.568(4)
_cell_formula_units_Z            1
_cell_length_a                   9.0879(11)
_cell_length_b                   9.9637(12)
_cell_length_c                   10.5749(12)
_cell_measurement_temperature    100
_cell_volume                     925.60(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22287
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.611
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             538
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4221
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0392
_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)+(0.0232P)²+3.1374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                3036
_reflns_number_total             4221
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce00229f2.cif
_cod_data_source_block           4ia_35dnsa_ipa_21_rt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7216532--7216537.cif.
;
_cod_original_cell_volume        925.59(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216535
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
I2 I 0.82654(11) -0.06100(12) 0.58980(13) 0.0639(3) Uani 0.50 1 d PD A 1
N70 N 0.1447(16) 0.0892(16) 0.4017(18) 0.0639(3) Uani 0.50 1 d PD B 1
H70A H 0.1245 0.1723 0.4116 0.077 Uiso 0.50 1 calc PR B 1
H70B H 0.0735 0.0294 0.3645 0.077 Uiso 0.50 1 calc PR B 1
C70 C 0.5609(7) 0.1162(7) 0.5472(8) 0.0571(12) Uani 0.50 1 d PGD C 1
H70 H 0.6362 0.1824 0.5871 0.068 Uiso 0.50 1 calc PR C 1
C71 C 0.5983(6) -0.0161(8) 0.5272(9) 0.0571(12) Uani 0.50 1 d PGD . 1
C72 C 0.4857(7) -0.1152(6) 0.4674(8) 0.0571(12) Uani 0.50 1 d PGD . 1
H72 H 0.5108 -0.2037 0.4541 0.068 Uiso 0.50 1 calc PR C 1
C73 C 0.3357(6) -0.0820(7) 0.4276(7) 0.0571(12) Uani 0.50 1 d PGD C 1
H73 H 0.2604 -0.1482 0.3876 0.068 Uiso 0.50 1 calc PR C 1
C74 C 0.2983(6) 0.0503(7) 0.4476(7) 0.0571(12) Uani 0.50 1 d PGD . 1
C75 C 0.4108(8) 0.1494(6) 0.5073(7) 0.0571(12) Uani 0.50 1 d PGD C 1
H75 H 0.3858 0.2379 0.5207 0.068 Uiso 0.50 1 calc PR C 1
N4 N -0.1016(5) 0.6238(4) 0.1311(4) 0.0363(9) Uani 1 1 d D . .
H7 H 0.476(9) -0.389(7) 0.062(7) 0.09(2) Uiso 1 1 d . . .
H21 H -0.051(7) 0.672(6) 0.079(6) 0.057(17) Uiso 1 1 d . . .
H20 H -0.130(5) 0.550(5) 0.096(5) 0.028(13) Uiso 1 1 d . . .
H22 H -0.186(7) 0.670(6) 0.137(5) 0.052(16) Uiso 1 1 d . . .
I1 I 0.36613(4) 0.54214(4) 0.66137(4) 0.05879(15) Uani 1 1 d D . .
O3 O 0.1526(4) -0.3553(3) 0.0040(3) 0.0435(8) Uani 1 1 d . . .
O1 O 0.6072(4) -0.2747(3) 0.1240(4) 0.0447(8) Uani 1 1 d . . .
O2 O 0.3825(4) -0.4263(4) 0.0321(4) 0.0524(10) Uani 1 1 d . . .
N1 N 0.7445(4) -0.0057(4) 0.2184(4) 0.0416(9) Uani 1 1 d . . .
C6 C 0.5242(5) -0.1735(4) 0.1286(4) 0.0329(9) Uani 1 1 d . . .
O7 O 0.8331(4) -0.0902(4) 0.2064(6) 0.0795(15) Uani 1 1 d . . .
O4 O 0.1047(4) 0.1373(4) 0.0629(6) 0.0797(15) Uani 1 1 d . . .
C2 C 0.2695(5) -0.0859(5) 0.0816(4) 0.0345(9) Uani 1 1 d . . .
H2 H 0.1647 -0.1002 0.0517 0.041 Uiso 1 1 calc R . .
O5 O 0.2987(4) 0.2704(4) 0.1492(5) 0.0616(11) Uani 1 1 d . . .
C9 C 0.0020(5) 0.6011(4) 0.2565(4) 0.0353(10) Uani 1 1 d D . .
C4 C 0.4894(5) 0.0673(5) 0.1713(4) 0.0344(9) Uani 1 1 d . . .
H4 H 0.5304 0.1540 0.2020 0.041 Uiso 1 1 calc R . .
C20 C 0.2900(5) -0.3301(5) 0.0377(5) 0.0359(10) Uani 1 1 d . . .
N2 N 0.2401(5) 0.1580(4) 0.1127(4) 0.0468(10) Uani 1 1 d . . .
C1 C 0.3618(5) -0.1929(4) 0.0848(4) 0.0315(9) Uani 1 1 d . . .
O6 O 0.7879(4) 0.1089(4) 0.2619(5) 0.0738(14) Uani 1 1 d . . .
C3 C 0.3350(5) 0.0426(4) 0.1234(5) 0.0344(9) Uani 1 1 d . . .
C12 C 0.2055(5) 0.5654(5) 0.4868(5) 0.0409(11) Uani 1 1 d D . .
C8 C 0.1044(6) 0.5024(5) 0.2593(5) 0.0463(12) Uani 1 1 d . . .
H8 H 0.1039 0.4481 0.1839 0.056 Uiso 1 1 calc R . .
C5 C 0.5821(5) -0.0390(4) 0.1729(4) 0.0331(9) Uani 1 1 d . . .
C10 C -0.0021(6) 0.6785(5) 0.3678(5) 0.0456(12) Uani 1 1 d . . .
H10 H -0.0735 0.7429 0.3650 0.055 Uiso 1 1 calc R . .
C13 C 0.2075(6) 0.4852(6) 0.3752(5) 0.0495(13) Uani 1 1 d . . .
H13 H 0.2780 0.4199 0.3781 0.059 Uiso 1 1 calc R . .
C11 C 0.1003(6) 0.6606(5) 0.4845(5) 0.0484(12) Uani 1 1 d . . .
H11 H 0.0979 0.7125 0.5606 0.058 Uiso 1 1 calc R . .
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'
I I -0.4742 1.8119 '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'
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
C71 C70 C75 120.0 . .
C70 C71 C72 120.0 . .
C70 C71 C72 15.0(4) . 2_656
C72 C71 C72 105.0(4) . 2_656
C70 C71 C70 110.2(4) . 2_656
C72 C71 C70 9.8(4) . 2_656
C72 C71 C70 95.2(6) 2_656 2_656
C70 C71 I2 118.5(4) . .
C72 C71 I2 121.5(4) . .
C72 C71 I2 133.5(5) 2_656 .
C70 C71 I2 131.4(7) 2_656 .
C73 C72 C71 120.0 . .
C73 C72 C74 147.0(5) . 2_656
C71 C72 C74 27.0(5) . 2_656
C72 C73 C74 120.0 . .
C75 C74 C73 120.0 . .
C75 C74 N70 118.6(7) . .
C73 C74 N70 121.3(7) . .
C75 C74 C72 27.0(4) . 2_656
C73 C74 C72 93.0(4) . 2_656
N70 C74 C72 145.6(8) . 2_656
C74 C75 C70 120.0 . .
O7 N1 O6 121.5(4) . .
O7 N1 C5 119.8(4) . .
O6 N1 C5 118.6(4) . .
O1 C6 C5 124.5(4) . .
O1 C6 C1 119.8(4) . .
C5 C6 C1 115.7(4) . .
C1 C2 C3 119.2(4) . .
C10 C9 C8 121.0(4) . .
C10 C9 N4 120.1(4) . .
C8 C9 N4 118.9(4) . .
C3 C4 C5 118.8(4) . .
O3 C20 O2 120.1(4) . .
O3 C20 C1 123.6(4) . .
O2 C20 C1 116.4(4) . .
O5 N2 O4 122.5(4) . .
O5 N2 C3 119.4(4) . .
O4 N2 C3 118.1(4) . .
C2 C1 C6 121.6(4) . .
C2 C1 C20 118.6(4) . .
C6 C1 C20 119.8(4) . .
C4 C3 C2 122.1(4) . .
C4 C3 N2 118.0(4) . .
C2 C3 N2 119.9(4) . .
C11 C12 C13 120.8(4) . .
C11 C12 I1 119.7(4) . .
C13 C12 I1 119.5(4) . .
C13 C8 C9 119.3(5) . .
C4 C5 C6 122.5(4) . .
C4 C5 N1 116.3(4) . .
C6 C5 N1 121.1(4) . .
C9 C10 C11 119.8(4) . .
C8 C13 C12 119.7(5) . .
C12 C11 C10 119.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I2 C71 2.100(5) .
N70 C74 1.444(13) .
C70 C71 1.3900 .
C70 C75 1.3900 .
C71 C72 1.3900 .
C71 C72 1.548(14) 2_656
C71 C70 1.709(10) 2_656
C72 C73 1.3900 .
C72 C74 2.010(13) 2_656
C73 C74 1.3900 .
C74 C75 1.3900 .
C74 C72 2.010(10) 2_656
N4 C9 1.471(6) .
I1 C12 2.097(4) .
O3 C20 1.223(5) .
O1 C6 1.292(5) .
O2 C20 1.311(6) .
N1 O7 1.211(5) .
N1 O6 1.212(5) .
N1 C5 1.454(6) .
C6 C5 1.421(6) .
C6 C1 1.437(6) .
O4 N2 1.219(5) .
C2 C1 1.383(6) .
C2 C3 1.384(6) .
O5 N2 1.214(5) .
C9 C10 1.369(7) .
C9 C8 1.381(6) .
C4 C3 1.377(6) .
C4 C5 1.381(6) .
C20 C1 1.486(6) .
N2 C3 1.463(5) .
C12 C11 1.374(7) .
C12 C13 1.382(7) .
C8 C13 1.380(7) .
C10 C11 1.386(7) .
