#------------------------------------------------------------------------------
#$Date: 2019-11-24 18:40:43 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/57/1555714.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_1555714
loop_
_publ_author_name
'Jeon, Hae-Geun'
'Jang, Han Bit'
'Kang, Philjae'
'Choi, Ye Rin'
'Kim, Junyoung'
'Lee, Ji Hyun'
'Choi, Moon-Gun'
'Jeong, Kyu-Sung'
_publ_section_title
;
 Helical Aromatic Foldamers Functioning as a Fluorescence Turn-on Probe
 for Anions.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4404
_journal_page_last               4407
_journal_paper_doi               10.1021/acs.orglett.6b02156
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C112 H110 N8 O6, 2(H2 O)'
_chemical_formula_sum            'C112 H114 N8 O8'
_chemical_formula_weight         1700.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.057(3)
_cell_length_b                   36.163(7)
_cell_length_c                   40.408(8)
_cell_measurement_reflns_used    432858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.957
_cell_measurement_theta_min      1.476
_cell_volume                     23464(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            192413
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.476
_diffrn_source                   'Fixed gap multiple wiggler beamline'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7248
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         27460
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1253P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14675
_reflns_number_total             27460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol6b02156_si_002.cif
_cod_data_source_block           pentamer2
_cod_database_code               1555714
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O127) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 O125, C126, O134, C135
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.001
4. Others
 Sof(O131)=Sof(H131)=Sof(C129)=Sof(C130)=Sof(C132)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C133)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(O90)=Sof(H90)=Sof(C84)=Sof(C89)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=FVAR(1)
 Sof(H12H)=Sof(H12I)=Sof(O134)=Sof(C135)=Sof(H13G)=Sof(H13H)=Sof(H13I)=1-FVAR(2)
 Sof(H12F)=Sof(H12G)=Sof(O125)=Sof(C126)=Sof(H12J)=Sof(H12K)=Sof(H12L)=FVAR(2)
5.a Free rotating group:
 O128(H12M,H12N), O127(H12O,H12P)
5.b Secondary CH2 refined with riding coordinates:
 C118(H11S,H11T), C119(H11U,H11V), C123(H12D,H12E), C124(H12F,H12G), C124(H12H,
 H12I)
5.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N23(H23), N26(H26), N43(H43), N46(H46), C9(H9), C11(H11),
 C14(H14), C15(H15), C18(H18), C20(H20), C29(H29), C31(H31), C34(H34), C35(H35),
  C38(H38), C40(H40), C49(H49), C51(H51), C54(H54), C55(H55), C58(H58),
 C60(H60), C64(H64), C66(H66), C70(H70), C72(H72)
5.d Idealised Me refined as rotating group:
 C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C94(H94A,H94B,H94C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C100(H10A,H10B,H10C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,
 H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,H10Q,H10R), C108(H10S,H10T,H10U),
 C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C114(H11J,
 H11K,H11L), C115(H11M,H11N,H11O), C116(H11P,H11Q,H11R), C121(H12A,H12B,H12C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C126(H12J,H12K,H12L), C132(H13A,H13B,
 H13C), C133(H13D,H13E,H13F), C135(H13G,H13H,H13I)
5.e Idealised tetrahedral OH refined as rotating group:
 O86(H86), O90(H90), O131(H131)
;
