#------------------------------------------------------------------------------
#$Date: 2017-01-11 05:12:15 +0200 (Wed, 11 Jan 2017) $
#$Revision: 190363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/94/7119426.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_7119426
loop_
_publ_author_name
'Aggarwal, Himanshu'
'Das, Raj Kumar'
'Engel, Emile R.'
'Barbour, Leonard J.'
_publ_section_title
;
 A five-fold interpenetrated metal-organic framework showing a large
 variation in thermal expansion behaviour owing to dramatic structural
 transformation upon dehydration-rehydration.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              861
_journal_page_last               864
_journal_paper_doi               10.1039/c6cc07995d
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66
_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
_audit_update_record
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.3840(10)
_cell_angle_beta                 107.7400(10)
_cell_angle_gamma                95.1600(10)
_cell_formula_units_Z            2
_cell_length_a                   8.18380(10)
_cell_length_b                   8.84960(10)
_cell_length_c                   11.3819(2)
_cell_measurement_reflns_used    5304
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.32
_cell_volume                     779.865(19)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10791
_diffrn_reflns_theta_full        26.15
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  0.8763
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+0.4578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                2891
_reflns_number_total             3107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc07995d2.cif
_cod_data_source_block           LJB_1_240K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7119426
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
Zn1 Zn 0.47668(3) 0.85894(2) 0.744143(19) 0.02161(8) Uani 1 1 d .
O1 O 0.29760(19) 0.90874(18) 0.57495(15) 0.0404(4) Uani 1 1 d .
N1 N 0.6483(2) 1.05249(18) 0.81698(15) 0.0251(3) Uani 1 1 d .
C1 C 0.2015(3) 0.9594(2) 0.6318(2) 0.0334(5) Uani 1 1 d .
O2 O 0.2428(2) 0.9639(2) 0.74664(15) 0.0452(4) Uani 1 1 d .
N2 N 0.6316(2) 0.75840(18) 0.65439(15) 0.0248(3) Uani 1 1 d .
C2 C 0.0327(3) 1.0096(2) 0.56042(19) 0.0301(4) Uani 1 1 d .
H2 H -0.0306 1.0579 0.6045 0.036 Uiso 1 1 calc R
O3 O 0.5444(2) 0.74449(16) 0.90052(13) 0.0354(3) Uani 1 1 d .
C3 C 0.4425(3) 0.6238(2) 0.86022(19) 0.0290(4) Uani 1 1 d .
O4 O 0.3331(2) 0.60997(18) 0.75636(14) 0.0406(4) Uani 1 1 d .
C4 C 0.4554(3) 0.4939(2) 0.94086(19) 0.0284(4) Uani 1 1 d .
H4 H 0.3968 0.3987 0.9054 0.034 Uiso 1 1 calc R
C5 C 0.7061(3) 1.0914(2) 0.93841(19) 0.0302(4) Uani 1 1 d .
H5 H 0.6650 1.0311 0.9916 0.036 Uiso 1 1 calc R
C6 C 0.8239(3) 1.2166(3) 0.9887(2) 0.0361(5) Uani 1 1 d .
H6 H 0.8592 1.2415 1.0745 0.043 Uiso 1 1 calc R
C7 C 0.8906(3) 1.3060(2) 0.9131(2) 0.0351(5) Uani 1 1 d .
C8 C 0.8285(4) 1.2649(3) 0.7876(2) 0.0470(6) Uani 1 1 d .
H8 H 0.8675 1.3231 0.7323 0.056 Uiso 1 1 calc R
C9 C 0.7102(3) 1.1394(3) 0.7434(2) 0.0396(5) Uani 1 1 d .
H9 H 0.6711 1.1134 0.6577 0.048 Uiso 1 1 calc R
C10 C 1.0288(3) 1.4380(3) 0.9648(2) 0.0428(6) Uani 1 1 d .
H10A H 1.0617 1.4821 0.8966 0.051 Uiso 1 1 calc R
H10B H 1.1312 1.4000 1.0204 0.051 Uiso 1 1 calc R
C11 C 0.7969(3) 0.7474(2) 0.71677(18) 0.0299(4) Uani 1 1 d .
H11 H 0.8386 0.7826 0.8007 0.036 Uiso 1 1 calc R
C12 C 0.9087(3) 0.6868(2) 0.66349(19) 0.0299(4) Uani 1 1 d .
H12 H 1.0234 0.6793 0.7111 0.036 Uiso 1 1 calc R
C13 C 0.8515(3) 0.6368(2) 0.53934(19) 0.0269(4) Uani 1 1 d .
C14 C 0.6798(3) 0.6450(3) 0.4758(2) 0.0346(5) Uani 1 1 d .
H14 H 0.6345 0.6094 0.3920 0.042 Uiso 1 1 calc R
C15 C 0.5752(3) 0.7060(2) 0.53606(19) 0.0315(5) Uani 1 1 d .
H15 H 0.4586 0.7107 0.4915 0.038 Uiso 1 1 calc R
C16 C 0.9745(3) 0.5771(2) 0.4778(2) 0.0305(4) Uani 1 1 d .
H16A H 1.0783 0.6497 0.4963 0.037 Uiso 1 1 calc R
H16B H 0.9198 0.5674 0.3880 0.037 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'
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'
Zn Zn 0.2839 1.4301 '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
O3 Zn1 N1 95.85(6) . .
O3 Zn1 N2 97.40(6) . .
N1 Zn1 N2 95.98(6) . .
O3 Zn1 O1 152.33(7) . .
N1 Zn1 O1 108.63(6) . .
N2 Zn1 O1 92.78(6) . .
O3 Zn1 O2 105.54(6) . .
N1 Zn1 O2 95.73(6) . .
N2 Zn1 O2 152.97(6) . .
O1 Zn1 O2 60.36(6) . .
O3 Zn1 O4 58.16(5) . .
N1 Zn1 O4 153.90(6) . .
N2 Zn1 O4 90.24(6) . .
O1 Zn1 O4 96.30(6) . .
O2 Zn1 O4 89.86(6) . .
C1 O1 Zn1 90.98(13) . .
C5 N1 C9 117.53(17) . .
C5 N1 Zn1 121.71(13) . .
C9 N1 Zn1 120.71(14) . .
O2 C1 O1 121.00(19) . .
O2 C1 C2 119.4(2) . .
O1 C1 C2 119.6(2) . .
C1 O2 Zn1 87.64(14) . .
C15 N2 C11 117.39(17) . .
C15 N2 Zn1 123.33(13) . .
C11 N2 Zn1 119.27(13) . .
C2 C2 C1 123.9(3) 2_576 .
C3 O3 Zn1 98.22(12) . .
O4 C3 O3 122.42(19) . .
O4 C3 C4 118.89(19) . .
O3 C3 C4 118.69(18) . .
C3 O4 Zn1 80.96(12) . .
C4 C4 C3 123.2(2) 2_667 .
N1 C5 C6 122.52(19) . .
C5 C6 C7 120.3(2) . .
C8 C7 C6 116.5(2) . .
C8 C7 C10 121.4(2) . .
C6 C7 C10 122.1(2) . .
C9 C8 C7 120.4(2) . .
N1 C9 C8 122.8(2) . .
C7 C10 C10 113.0(2) . 2_787
N2 C11 C12 122.86(18) . .
C11 C12 C13 119.74(18) . .
C14 C13 C12 117.29(18) . .
C14 C13 C16 122.23(19) . .
C12 C13 C16 120.47(18) . .
C15 C14 C13 119.51(19) . .
N2 C15 C14 123.14(19) . .
C13 C16 C16 111.3(2) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.0373(14) .
Zn1 N1 2.0817(16) .
Zn1 N2 2.0877(16) .
Zn1 O1 2.1254(15) .
Zn1 O2 2.2083(18) .
Zn1 O4 2.4317(17) .
O1 C1 1.260(3) .
N1 C5 1.336(2) .
N1 C9 1.338(3) .
C1 O2 1.244(3) .
C1 C2 1.491(3) .
N2 C15 1.332(3) .
N2 C11 1.337(3) .
C2 C2 1.313(4) 2_576
O3 C3 1.270(3) .
C3 O4 1.240(3) .
C3 C4 1.492(3) .
C4 C4 1.316(4) 2_667
C5 C6 1.380(3) .
C6 C7 1.389(3) .
C7 C8 1.382(3) .
C7 C10 1.513(3) .
C8 C9 1.374(3) .
C10 C10 1.524(5) 2_787
C11 C12 1.375(3) .
C12 C13 1.385(3) .
C13 C14 1.381(3) .
C13 C16 1.509(3) .
C14 C15 1.380(3) .
C16 C16 1.524(4) 2_766
