#------------------------------------------------------------------------------
#$Date: 2017-01-11 05:12:15 +0200 (Wed, 11 Jan 2017) $
#$Revision: 190363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/94/7119428.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_7119428
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                92.3760(10)
_cell_angle_beta                 107.8370(10)
_cell_angle_gamma                95.0180(10)
_cell_formula_units_Z            2
_cell_length_a                   8.18820(10)
_cell_length_b                   8.84520(10)
_cell_length_c                   11.43180(10)
_cell_measurement_reflns_used    4884
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.32
_cell_volume                     783.107(16)
_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      280(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    0.0234
_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            10836
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.8768
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0281
_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)+(0.0342P)²+0.4709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                2890
_reflns_number_total             3118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc07995d2.cif
_cod_data_source_block           LJB_1_280K
_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_cell_volume        783.107(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7119428
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 0.47815(3) 0.85915(3) 0.74431(2) 0.02603(9) Uani 1 1 d .
O1 O 0.2976(2) 0.9089(2) 0.57572(18) 0.0508(5) Uani 1 1 d .
N1 N 0.6487(2) 1.0527(2) 0.81752(16) 0.0306(4) Uani 1 1 d .
C1 C 0.2018(3) 0.9599(3) 0.6316(2) 0.0412(6) Uani 1 1 d .
O2 O 0.2435(2) 0.9648(2) 0.74580(18) 0.0570(5) Uani 1 1 d .
N2 N 0.6329(2) 0.75944(19) 0.65459(16) 0.0285(4) Uani 1 1 d .
C2 C 0.0325(3) 1.0094(3) 0.5598(2) 0.0374(5) Uani 1 1 d .
H2 H -0.0306 1.0567 0.6031 0.045 Uiso 1 1 calc R
O3 O 0.5440(2) 0.74385(18) 0.89954(15) 0.0426(4) Uani 1 1 d .
C3 C 0.4432(3) 0.6231(3) 0.8600(2) 0.0352(5) Uani 1 1 d .
O4 O 0.3353(2) 0.6081(2) 0.75660(16) 0.0496(4) Uani 1 1 d .
C4 C 0.4566(3) 0.4937(3) 0.9411(2) 0.0347(5) Uani 1 1 d .
H4 H 0.4003 0.3990 0.9062 0.042 Uiso 1 1 calc R
C5 C 0.7066(3) 1.0912(3) 0.9385(2) 0.0369(5) Uani 1 1 d .
H5 H 0.6671 1.0308 0.9910 0.044 Uiso 1 1 calc R
C6 C 0.8229(3) 1.2171(3) 0.9883(2) 0.0444(6) Uani 1 1 d .
H6 H 0.8572 1.2420 1.0728 0.053 Uiso 1 1 calc R
C7 C 0.8889(3) 1.3070(3) 0.9134(2) 0.0447(6) Uani 1 1 d .
C8 C 0.8270(4) 1.2655(3) 0.7887(3) 0.0603(8) Uani 1 1 d .
H8 H 0.8654 1.3230 0.7341 0.072 Uiso 1 1 calc R
C9 C 0.7096(4) 1.1404(3) 0.7448(2) 0.0492(7) Uani 1 1 d .
H9 H 0.6705 1.1152 0.6603 0.059 Uiso 1 1 calc R
C10 C 1.0281(4) 1.4391(3) 0.9650(3) 0.0552(7) Uani 1 1 d .
H10A H 1.1297 1.4010 1.0192 0.066 Uiso 1 1 calc R
H10B H 1.0596 1.4832 0.8976 0.066 Uiso 1 1 calc R
C11 C 0.7977(3) 0.7479(3) 0.7161(2) 0.0356(5) Uani 1 1 d .
H11 H 0.8393 0.7829 0.7987 0.043 Uiso 1 1 calc R
C12 C 0.9093(3) 0.6867(3) 0.6635(2) 0.0362(5) Uani 1 1 d .
H12 H 1.0227 0.6788 0.7106 0.043 Uiso 1 1 calc R
C13 C 0.8519(3) 0.6369(2) 0.5398(2) 0.0324(5) Uani 1 1 d .
C14 C 0.6804(3) 0.6456(3) 0.4768(2) 0.0420(6) Uani 1 1 d .
H14 H 0.6353 0.6105 0.3943 0.050 Uiso 1 1 calc R
C15 C 0.5762(3) 0.7067(3) 0.5368(2) 0.0385(5) Uani 1 1 d .
H15 H 0.4608 0.7113 0.4930 0.046 Uiso 1 1 calc R
C16 C 0.9749(3) 0.5772(3) 0.4781(2) 0.0380(5) Uani 1 1 d .
H16A H 1.0778 0.6487 0.4966 0.046 Uiso 1 1 calc R
H16B H 0.9207 0.5682 0.3895 0.046 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 96.13(7) . .
O3 Zn1 N2 97.87(7) . .
N1 Zn1 N2 96.13(7) . .
O3 Zn1 O1 151.61(8) . .
N1 Zn1 O1 108.86(7) . .
N2 Zn1 O1 92.77(7) . .
O3 Zn1 O2 105.46(7) . .
N1 Zn1 O2 95.53(7) . .
N2 Zn1 O2 152.57(7) . .
O1 Zn1 O2 59.93(7) . .
O3 Zn1 O4 57.64(6) . .
N1 Zn1 O4 153.67(7) . .
N2 Zn1 O4 90.26(7) . .
O1 Zn1 O4 96.25(7) . .
O2 Zn1 O4 90.19(7) . .
O3 Zn1 C1 131.04(8) . .
N1 Zn1 C1 104.40(7) . .
N2 Zn1 C1 122.83(8) . .
O1 Zn1 C1 30.13(8) . .
O2 Zn1 C1 29.81(8) . .
O4 Zn1 C1 93.27(7) . .
O3 Zn1 C3 29.27(7) . .
N1 Zn1 C3 125.39(7) . .
N2 Zn1 C3 93.35(7) . .
O1 Zn1 C3 124.23(8) . .
O2 Zn1 C3 99.93(7) . .
O4 Zn1 C3 28.42(7) . .
C1 Zn1 C3 114.65(8) . .
C1 O1 Zn1 91.44(15) . .
C9 N1 C5 117.4(2) . .
C9 N1 Zn1 120.74(15) . .
C5 N1 Zn1 121.85(15) . .
O2 C1 O1 120.7(2) . .
O2 C1 C2 119.6(2) . .
O1 C1 C2 119.6(2) . .
O2 C1 Zn1 62.30(13) . .
O1 C1 Zn1 58.43(12) . .
C2 C1 Zn1 176.06(17) . .
C1 O2 Zn1 87.89(16) . .
C15 N2 C11 117.14(19) . .
C15 N2 Zn1 123.38(14) . .
C11 N2 Zn1 119.48(14) . .
C2 C2 C1 124.1(3) 2_576 .
C3 O3 Zn1 98.95(14) . .
O4 C3 O3 122.4(2) . .
O4 C3 C4 118.8(2) . .
O3 C3 C4 118.8(2) . .
O4 C3 Zn1 70.79(13) . .
O3 C3 Zn1 51.78(11) . .
C4 C3 Zn1 169.47(17) . .
C3 O4 Zn1 80.79(14) . .
C4 C4 C3 123.5(3) 2_667 .
N1 C5 C6 122.4(2) . .
C5 C6 C7 120.5(2) . .
C8 C7 C6 116.2(2) . .
C8 C7 C10 121.3(2) . .
C6 C7 C10 122.4(2) . .
C9 C8 C7 120.4(2) . .
N1 C9 C8 123.1(2) . .
C10 C10 C7 112.8(3) 2_787 .
N2 C11 C12 123.2(2) . .
C11 C12 C13 119.6(2) . .
C14 C13 C12 117.2(2) . .
C14 C13 C16 122.3(2) . .
C12 C13 C16 120.5(2) . .
C15 C14 C13 119.6(2) . .
N2 C15 C14 123.2(2) . .
C13 C16 C16 111.0(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 2.0347(16) .
Zn1 N1 2.0806(18) .
Zn1 N2 2.0858(17) .
Zn1 O1 2.1287(18) .
Zn1 O2 2.213(2) .
Zn1 O4 2.4473(19) .
Zn1 C1 2.498(2) .
Zn1 C3 2.558(2) .
O1 C1 1.254(3) .
N1 C9 1.334(3) .
N1 C5 1.335(3) .
C1 O2 1.242(3) .
C1 C2 1.491(3) .
N2 C15 1.331(3) .
N2 C11 1.333(3) .
C2 C2 1.304(5) 2_576
O3 C3 1.266(3) .
C3 O4 1.234(3) .
C3 C4 1.494(3) .
C4 C4 1.311(4) 2_667
C5 C6 1.379(3) .
C6 C7 1.387(4) .
C7 C8 1.380(4) .
C7 C10 1.520(3) .
C8 C9 1.369(4) .
C10 C10 1.501(6) 2_787
C11 C12 1.373(3) .
C12 C13 1.385(3) .
C13 C14 1.379(3) .
C13 C16 1.513(3) .
C14 C15 1.378(3) .
C16 C16 1.522(4) 2_766
