#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:32:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179850 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/46/7014617.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_7014617
loop_
_publ_author_name
'Willans, Charlotte E.'
'French, Sara'
'Anderson, Kirsty M.'
'Barbour, Leonard J.'
'Gertenbach, Jan-André'
'Lloyd, Gareth O.'
'Dyer, Robert J.'
'Junk, Peter C.'
'Steed, Jonathan W.'
_publ_section_title
;
 Tripodal imidazole frameworks: Reversible vapour sorption both with
 and without significant structural changes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              573
_journal_page_last               582
_journal_paper_doi               10.1039/c0dt01011a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H34 N6 (H2 O)2'
_chemical_formula_sum            'C24 H34 N6 O2'
_chemical_formula_weight         438.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.913(2)
_cell_length_b                   12.452(3)
_cell_length_c                   19.873(8)
_cell_measurement_temperature    120(2)
_cell_volume                     2453.1(13)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  SMART
_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  0.2359
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21659
_diffrn_reflns_theta_full        23.46
_diffrn_reflns_theta_max         23.46
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.687715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.1007
_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)+(0.1537P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2662
_reflns_number_gt                1260
_reflns_number_total             2010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01011A.TXT
_cod_data_source_block           c:\kirsty~1\crysta~1\charlo~1\06srv3~1\jan08dis
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2453.1(12)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7014617
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 1.6067(11) 0.2679(14) 0.0583(6) 0.171(7) Uani 1 1 d . . .
O2W O 1.369(2) 0.7872(18) 0.2774(14) 0.169(12) Uani 0.601(18) 1 d P A 1
O2W' O 1.5268(17) 0.6291(19) 0.2564(10) 0.079(9) Uani 0.399(18) 1 d P A 2
N1 N 0.9460(12) 0.7376(8) 0.4096(5) 0.066(3) Uani 1 1 d . . .
N2 N 0.8975(9) 0.7693(6) 0.3020(4) 0.040(2) Uani 1 1 d . . .
N3 N 1.3767(11) 0.5117(11) 0.1616(7) 0.088(4) Uani 1 1 d . . .
N4 N 1.1940(9) 0.5285(7) 0.0937(4) 0.041(2) Uani 1 1 d . . .
N5 N 1.3827(11) 1.0162(9) 0.1363(7) 0.079(4) Uani 1 1 d . . .
N6 N 1.2069(9) 0.9887(7) 0.0710(5) 0.042(2) Uani 1 1 d . . .
C1 C 0.8495(12) 0.7391(9) 0.3635(5) 0.053(3) Uani 1 1 d . . .
H1 H 0.7579 0.7214 0.3722 0.064 Uiso 1 1 calc R . .
C2 C 1.0652(13) 0.7669(9) 0.3749(6) 0.056(3) Uani 1 1 d . . .
H2 H 1.1523 0.7723 0.3946 0.067 Uiso 1 1 calc R . .
C3 C 1.0359(11) 0.7861(7) 0.3093(5) 0.038(3) Uani 1 1 d . . .
H3 H 1.0975 0.8069 0.2751 0.045 Uiso 1 1 calc R . .
C4 C 0.8155(10) 0.7837(8) 0.2398(4) 0.037(3) Uani 1 1 d . . .
H4A H 0.7718 0.8552 0.2413 0.044 Uiso 1 1 calc R . .
H4B H 0.7433 0.7288 0.2391 0.044 Uiso 1 1 calc R . .
C5 C 0.8969(9) 0.7748(8) 0.1752(5) 0.037(3) Uani 1 1 d . . .
C6 C 0.9363(9) 0.6730(8) 0.1509(5) 0.032(3) Uani 1 1 d . . .
C7 C 0.8869(11) 0.5735(9) 0.1859(5) 0.042(3) Uani 1 1 d . . .
H7A H 0.8777 0.5886 0.2346 0.051 Uiso 1 1 calc R . .
H7B H 0.9549 0.5159 0.1806 0.051 Uiso 1 1 calc R . .
C8 C 0.7512(11) 0.5338(8) 0.1587(6) 0.045(3) Uani 1 1 d . . .
H8A H 0.6876 0.5940 0.1566 0.068 Uiso 1 1 calc R . .
H8B H 0.7153 0.4781 0.1885 0.068 Uiso 1 1 calc R . .
H8C H 0.7639 0.5041 0.1134 0.068 Uiso 1 1 calc R . .
C9 C 1.2552(12) 0.5632(10) 0.1530(6) 0.053(3) Uani 1 1 d . . .
H9 H 1.2183 0.6147 0.1831 0.063 Uiso 1 1 calc R . .
C10 C 1.3886(14) 0.4427(10) 0.1047(8) 0.064(4) Uani 1 1 d . . .
H10 H 1.4622 0.3964 0.0948 0.076 Uiso 1 1 calc R . .
C11 C 1.2784(12) 0.4552(9) 0.0683(6) 0.053(3) Uani 1 1 d . . .
H11 H 1.2609 0.4162 0.0281 0.064 Uiso 1 1 calc R . .
C12 C 1.0608(11) 0.5589(8) 0.0666(6) 0.045(3) Uani 1 1 d . . .
H12A H 0.9935 0.5042 0.0800 0.054 Uiso 1 1 calc R . .
H12B H 1.0652 0.5598 0.0168 0.054 Uiso 1 1 calc R . .
C13 C 1.0163(9) 0.6656(7) 0.0908(5) 0.030(3) Uani 1 1 d . . .
C14 C 1.0590(9) 0.7584(7) 0.0559(4) 0.030(2) Uani 1 1 d . . .
C15 C 1.1435(10) 0.7488(9) -0.0082(5) 0.040(3) Uani 1 1 d . . .
H15A H 1.2014 0.6842 -0.0054 0.048 Uiso 1 1 calc R . .
H15B H 1.2027 0.8124 -0.0125 0.048 Uiso 1 1 calc R . .
C16 C 1.0494(11) 0.7404(10) -0.0721(5) 0.055(3) Uani 1 1 d . . .
H16A H 0.9995 0.6725 -0.0707 0.083 Uiso 1 1 calc R . .
H16B H 1.1046 0.7429 -0.1129 0.083 Uiso 1 1 calc R . .
H16C H 0.9855 0.8005 -0.0722 0.083 Uiso 1 1 calc R . .
C17 C 1.2654(12) 0.9642(9) 0.1338(7) 0.059(4) Uani 1 1 d . . .
H17 H 1.2283 0.9193 0.1677 0.070 Uiso 1 1 calc R . .
C18 C 1.4039(13) 1.0706(9) 0.0778(7) 0.056(3) Uani 1 1 d . . .
H18 H 1.4825 1.1103 0.0664 0.068 Uiso 1 1 calc R . .
C19 C 1.2928(14) 1.0583(9) 0.0385(7) 0.064(4) Uani 1 1 d . . .
H19 H 1.2773 1.0916 -0.0038 0.077 Uiso 1 1 calc R . .
C20 C 1.0685(11) 0.9604(8) 0.0474(6) 0.047(3) Uani 1 1 d . . .
H20A H 1.0691 0.9498 -0.0020 0.057 Uiso 1 1 calc R . .
H20B H 1.0056 1.0198 0.0579 0.057 Uiso 1 1 calc R . .
C21 C 1.0210(11) 0.8576(7) 0.0819(5) 0.035(3) Uani 1 1 d . . .
C22 C 0.9426(9) 0.8668(8) 0.1406(5) 0.033(3) Uani 1 1 d . . .
C23 C 0.9020(10) 0.9763(8) 0.1681(5) 0.036(3) Uani 1 1 d . . .
H23A H 0.9712 1.0300 0.1556 0.043 Uiso 1 1 calc R . .
H23B H 0.8978 0.9729 0.2178 0.043 Uiso 1 1 calc R . .
C24 C 0.7632(10) 1.0122(8) 0.1403(5) 0.041(3) Uani 1 1 d . . .
H24A H 0.7648 1.0099 0.0910 0.061 Uiso 1 1 calc R . .
H24B H 0.7441 1.0857 0.1553 0.061 Uiso 1 1 calc R . .
H24C H 0.6929 0.9638 0.1571 0.061 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 0.0000 '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'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
C1 N1 C2 105.2(9) . . ?
C1 N2 C3 106.9(9) . . ?
C1 N2 C4 125.9(9) . . ?
C3 N2 C4 127.2(8) . . ?
C9 N3 C10 104.7(12) . . ?
C11 N4 C9 105.0(10) . . ?
C11 N4 C12 126.7(10) . . ?
C9 N4 C12 128.2(10) . . ?
C17 N5 C18 110.1(12) . . ?
C19 N6 C17 107.3(10) . . ?
C19 N6 C20 124.8(11) . . ?
C17 N6 C20 127.2(9) . . ?
N1 C1 N2 111.8(10) . . ?
C3 C2 N1 109.6(10) . . ?
C2 C3 N2 106.5(10) . . ?
N2 C4 C5 113.7(8) . . ?
C22 C5 C6 118.2(9) . . ?
C22 C5 C4 121.5(9) . . ?
C6 C5 C4 120.1(8) . . ?
C5 C6 C13 119.7(8) . . ?
C5 C6 C7 119.4(8) . . ?
C13 C6 C7 120.8(9) . . ?
C6 C7 C8 112.8(8) . . ?
N3 C9 N4 110.0(12) . . ?
C11 C10 N3 107.2(12) . . ?
C10 C11 N4 113.0(12) . . ?
N4 C12 C13 112.2(9) . . ?
C14 C13 C6 121.4(9) . . ?
C14 C13 C12 119.0(9) . . ?
C6 C13 C12 119.5(9) . . ?
C21 C14 C13 117.6(9) . . ?
C21 C14 C15 121.8(8) . . ?
C13 C14 C15 120.6(9) . . ?
C14 C15 C16 110.6(8) . . ?
N5 C17 N6 106.7(12) . . ?
C19 C18 N5 108.0(11) . . ?
C18 C19 N6 107.7(12) . . ?
N6 C20 C21 110.0(9) . . ?
C14 C21 C22 122.0(9) . . ?
C14 C21 C20 119.6(9) . . ?
C22 C21 C20 118.4(9) . . ?
C21 C22 C5 121.1(9) . . ?
C21 C22 C23 121.1(9) . . ?
C5 C22 C23 117.8(9) . . ?
C22 C23 C24 111.5(8) . . ?
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
N1 C1 1.325(13) . ?
N1 C2 1.416(15) . ?
N2 C1 1.364(13) . ?
N2 C3 1.396(13) . ?
N2 C4 1.490(11) . ?
N3 C9 1.375(15) . ?
N3 C10 1.425(17) . ?
N4 C11 1.337(13) . ?
N4 C9 1.394(14) . ?
N4 C12 1.475(14) . ?
N5 C17 1.332(15) . ?
N5 C18 1.362(15) . ?
N6 C19 1.375(13) . ?
N6 C17 1.409(16) . ?
N6 C20 1.492(14) . ?
C2 C3 1.357(14) . ?
C4 C5 1.520(13) . ?
C5 C22 1.411(13) . ?
C5 C6 1.412(13) . ?
C6 C13 1.436(13) . ?
C6 C7 1.503(13) . ?
C7 C8 1.533(15) . ?
C10 C11 1.320(17) . ?
C12 C13 1.480(14) . ?
C13 C14 1.413(12) . ?
C14 C21 1.391(13) . ?
C14 C15 1.529(13) . ?
C15 C16 1.579(13) . ?
C18 C19 1.359(17) . ?
C20 C21 1.526(13) . ?
C21 C22 1.406(13) . ?
C22 C23 1.523(13) . ?
C23 C24 1.548(14) . ?
