#------------------------------------------------------------------------------
#$Date: 2017-01-11 05:12:15 +0200 (Wed, 11 Jan 2017) $
#$Revision: 190363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/94/7119423.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_7119423
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                92.3610(10)
_cell_angle_beta                 107.6670(10)
_cell_angle_gamma                95.3830(10)
_cell_formula_units_Z            2
_cell_length_a                   8.17690(10)
_cell_length_b                   8.86560(10)
_cell_length_c                   11.3207(2)
_cell_measurement_reflns_used    5857
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.31
_cell_volume                     776.416(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      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0218
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10633
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.8745
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_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+0.5058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                2868
_reflns_number_total             3044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc07995d2.cif
_cod_data_source_block           LJB_1_180K
_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               7119423
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 0.47539(2) 0.85859(2) 0.743720(17) 0.01613(7) Uani 1 1 d .
O1 O 0.29716(16) 0.90838(15) 0.57406(12) 0.0285(3) Uani 1 1 d .
N1 N 0.64832(18) 1.05187(16) 0.81599(13) 0.0188(3) Uani 1 1 d .
C1 C 0.2011(2) 0.9586(2) 0.63215(18) 0.0241(4) Uani 1 1 d .
O2 O 0.24296(17) 0.96276(16) 0.74799(12) 0.0315(3) Uani 1 1 d .
N2 N 0.63014(18) 0.75764(16) 0.65403(13) 0.0185(3) Uani 1 1 d .
C2 C 0.0326(2) 1.0092(2) 0.56109(17) 0.0227(4) Uani 1 1 d .
H2 H -0.0315 1.0572 0.6062 0.027 Uiso 1 1 calc R
O3 O 0.54508(17) 0.74503(14) 0.90174(12) 0.0265(3) Uani 1 1 d .
C3 C 0.4419(2) 0.6248(2) 0.86077(17) 0.0215(4) Uani 1 1 d .
O4 O 0.33140(17) 0.61248(16) 0.75593(12) 0.0298(3) Uani 1 1 d .
C4 C 0.4544(2) 0.4944(2) 0.94079(16) 0.0217(4) Uani 1 1 d .
H4 H 0.3938 0.3987 0.9046 0.026 Uiso 1 1 calc R
C5 C 0.7059(2) 1.0914(2) 0.93836(16) 0.0233(4) Uani 1 1 d .
H5 H 0.6632 1.0312 0.9924 0.028 Uiso 1 1 calc R
C6 C 0.8249(2) 1.2163(2) 0.98899(17) 0.0260(4) Uani 1 1 d .
H6 H 0.8610 1.2414 1.0761 0.031 Uiso 1 1 calc R
C7 C 0.8918(2) 1.3054(2) 0.91255(18) 0.0252(4) Uani 1 1 d .
C8 C 0.8304(3) 1.2636(2) 0.78618(19) 0.0328(5) Uani 1 1 d .
H8 H 0.8708 1.3218 0.7300 0.039 Uiso 1 1 calc R
C9 C 0.7111(3) 1.1381(2) 0.74185(17) 0.0283(4) Uani 1 1 d .
H9 H 0.6715 1.1115 0.6549 0.034 Uiso 1 1 calc R
C10 C 1.0296(3) 1.4380(2) 0.96458(19) 0.0292(4) Uani 1 1 d .
H10A H 1.0630 1.4827 0.8954 0.035 Uiso 1 1 calc R
H10B H 1.1331 1.4004 1.0212 0.035 Uiso 1 1 calc R
C11 C 0.7960(2) 0.7468(2) 0.71722(16) 0.0224(4) Uani 1 1 d .
H11 H 0.8377 0.7822 0.8025 0.027 Uiso 1 1 calc R
C12 C 0.9084(2) 0.6866(2) 0.66373(16) 0.0222(4) Uani 1 1 d .
H12 H 1.0243 0.6794 0.7122 0.027 Uiso 1 1 calc R
C13 C 0.8512(2) 0.63639(19) 0.53854(16) 0.0198(4) Uani 1 1 d .
C14 C 0.6788(2) 0.6445(2) 0.47413(17) 0.0254(4) Uani 1 1 d .
H14 H 0.6332 0.6087 0.3890 0.030 Uiso 1 1 calc R
C15 C 0.5739(2) 0.7051(2) 0.53473(17) 0.0238(4) Uani 1 1 d .
H15 H 0.4560 0.7096 0.4894 0.029 Uiso 1 1 calc R
C16 C 0.9740(2) 0.5770(2) 0.47696(17) 0.0225(4) Uani 1 1 d .
H16A H 1.0787 0.6509 0.4950 0.027 Uiso 1 1 calc R
H16B H 0.9184 0.5661 0.3858 0.027 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 95.60(5) . .
O3 Zn1 N2 96.93(5) . .
N1 Zn1 N2 95.77(6) . .
O3 Zn1 O1 152.96(6) . .
N1 Zn1 O1 108.40(5) . .
N2 Zn1 O1 92.95(5) . .
O3 Zn1 O2 105.44(5) . .
N1 Zn1 O2 95.83(5) . .
N2 Zn1 O2 153.59(5) . .
O1 Zn1 O2 60.85(5) . .
O3 Zn1 O4 58.67(5) . .
N1 Zn1 O4 154.17(5) . .
N2 Zn1 O4 90.22(5) . .
O1 Zn1 O4 96.32(5) . .
O2 Zn1 O4 89.59(5) . .
O3 Zn1 C1 131.67(6) . .
N1 Zn1 C1 104.40(6) . .
N2 Zn1 C1 123.52(6) . .
O1 Zn1 C1 30.67(6) . .
O2 Zn1 C1 30.18(6) . .
O4 Zn1 C1 92.92(5) . .
O3 Zn1 C3 29.72(6) . .
N1 Zn1 C3 125.32(6) . .
N2 Zn1 C3 92.65(6) . .
O1 Zn1 C3 125.00(6) . .
O2 Zn1 C3 99.80(5) . .
O4 Zn1 C3 29.02(5) . .
C1 Zn1 C3 115.02(6) . .
C1 O1 Zn1 90.59(11) . .
C9 N1 C5 117.58(15) . .
C9 N1 Zn1 120.90(12) . .
C5 N1 Zn1 121.48(12) . .
O2 C1 O1 121.15(17) . .
O2 C1 C2 119.30(18) . .
O1 C1 C2 119.53(17) . .
O2 C1 Zn1 62.43(10) . .
O1 C1 Zn1 58.73(9) . .
C2 C1 Zn1 176.47(13) . .
C1 O2 Zn1 87.39(11) . .
C15 N2 C11 117.45(15) . .
C15 N2 Zn1 123.32(12) . .
C11 N2 Zn1 119.22(11) . .
C2 C2 C1 123.6(2) 2_576 .
C3 O3 Zn1 97.47(11) . .
O4 C3 O3 122.16(16) . .
O4 C3 C4 119.18(16) . .
O3 C3 C4 118.66(16) . .
O4 C3 Zn1 69.55(10) . .
O3 C3 Zn1 52.81(8) . .
C4 C3 Zn1 170.16(13) . .
C3 O4 Zn1 81.43(11) . .
C4 C4 C3 123.1(2) 2_667 .
N1 C5 C6 122.59(17) . .
C5 C6 C7 120.08(17) . .
C8 C7 C6 116.71(17) . .
C8 C7 C10 121.36(17) . .
C6 C7 C10 121.90(17) . .
C9 C8 C7 120.19(18) . .
N1 C9 C8 122.85(17) . .
C7 C10 C10 113.0(2) . 2_787
N2 C11 C12 122.86(16) . .
C11 C12 C13 119.68(16) . .
C14 C13 C12 117.34(16) . .
C14 C13 C16 122.17(16) . .
C12 C13 C16 120.50(16) . .
C15 C14 C13 119.47(17) . .
N2 C15 C14 123.15(16) . .
C13 C16 C16 111.20(18) . 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 2.0435(12) .
Zn1 N1 2.0815(14) .
Zn1 N2 2.0858(14) .
Zn1 O1 2.1212(13) .
Zn1 O2 2.2020(14) .
Zn1 O4 2.4100(14) .
Zn1 C1 2.4814(18) .
Zn1 C3 2.5434(18) .
O1 C1 1.266(2) .
N1 C9 1.339(2) .
N1 C5 1.340(2) .
C1 O2 1.249(2) .
C1 C2 1.490(2) .
N2 C15 1.335(2) .
N2 C11 1.342(2) .
C2 C2 1.320(4) 2_576
O3 C3 1.272(2) .
C3 O4 1.248(2) .
C3 C4 1.490(2) .
C4 C4 1.316(4) 2_667
C5 C6 1.381(3) .
C6 C7 1.391(3) .
C7 C8 1.386(3) .
C7 C10 1.513(3) .
C8 C9 1.377(3) .
C10 C10 1.532(4) 2_787
C11 C12 1.378(2) .
C12 C13 1.390(2) .
C13 C14 1.387(3) .
C13 C16 1.505(2) .
C14 C15 1.382(3) .
C16 C16 1.534(3) 2_766
