#------------------------------------------------------------------------------
#$Date: 2017-01-11 05:12:15 +0200 (Wed, 11 Jan 2017) $
#$Revision: 190363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/94/7119429.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_7119429
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                92.3430(10)
_cell_angle_beta                 107.9500(10)
_cell_angle_gamma                94.9570(10)
_cell_formula_units_Z            2
_cell_length_a                   8.19110(10)
_cell_length_b                   8.84810(10)
_cell_length_c                   11.4585(2)
_cell_measurement_reflns_used    4628
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.32
_cell_volume                     785.09(2)
_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      298(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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0252
_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            10809
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.8770
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.538
_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         0.596
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refU
_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      1.065
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0309
_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)+(0.0347P)²+0.5061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                2851
_reflns_number_total             3107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc07995d2.cif
_cod_data_source_block           LJB_1_298K
_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        785.086(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7119429
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 0.47941(3) 0.85920(3) 0.74429(2) 0.02870(10) Uani 1 1 d .
O1 O 0.2976(2) 0.9088(2) 0.5758(2) 0.0567(5) Uani 1 1 d .
N1 N 0.6497(3) 1.0531(2) 0.81766(18) 0.0333(4) Uani 1 1 d .
C1 C 0.2022(3) 0.9598(3) 0.6315(3) 0.0461(7) Uani 1 1 d .
O2 O 0.2444(3) 0.9650(3) 0.7450(2) 0.0641(6) Uani 1 1 d .
N2 N 0.6337(2) 0.7601(2) 0.65425(17) 0.0316(4) Uani 1 1 d .
C2 C 0.0329(3) 1.0095(3) 0.5597(2) 0.0413(6) Uani 1 1 d .
H2 H -0.0299 1.0572 0.6029 0.050 Uiso 1 1 calc R
O3 O 0.5450(3) 0.7435(2) 0.89915(17) 0.0472(5) Uani 1 1 d .
C3 C 0.4449(3) 0.6231(3) 0.8603(2) 0.0383(6) Uani 1 1 d .
O4 O 0.3367(3) 0.6074(2) 0.75679(18) 0.0549(5) Uani 1 1 d .
C4 C 0.4570(3) 0.4937(3) 0.9412(2) 0.0389(6) Uani 1 1 d .
H4 H 0.4005 0.3993 0.9062 0.047 Uiso 1 1 calc R
C5 C 0.7101(4) 1.1407(3) 0.7455(3) 0.0543(8) Uani 1 1 d .
H5 H 0.6716 1.1153 0.6613 0.065 Uiso 1 1 calc R
C6 C 0.8262(5) 1.2666(4) 0.7895(3) 0.0676(10) Uani 1 1 d .
H6 H 0.8635 1.3248 0.7350 0.081 Uiso 1 1 calc R
C7 C 0.8880(4) 1.3076(3) 0.9134(3) 0.0509(7) Uani 1 1 d .
C8 C 0.8216(4) 1.2179(3) 0.9884(3) 0.0495(7) Uani 1 1 d .
H8 H 0.8549 1.2432 1.0726 0.059 Uiso 1 1 calc R
C9 C 0.7067(3) 1.0917(3) 0.9383(2) 0.0411(6) Uani 1 1 d .
H9 H 0.6674 1.0311 0.9905 0.049 Uiso 1 1 calc R
C10 C 1.0281(4) 1.4399(4) 0.9655(3) 0.0636(9) Uani 1 1 d .
H10A H 1.1297 1.4017 1.0198 0.076 Uiso 1 1 calc R
H10B H 1.0599 1.4842 0.8985 0.076 Uiso 1 1 calc R
C11 C 0.7990(3) 0.7481(3) 0.7162(2) 0.0383(6) Uani 1 1 d .
H11 H 0.8407 0.7830 0.7987 0.046 Uiso 1 1 calc R
C12 C 0.9100(3) 0.6866(3) 0.6633(2) 0.0396(6) Uani 1 1 d .
H12 H 1.0236 0.6787 0.7102 0.047 Uiso 1 1 calc R
C13 C 0.8521(3) 0.6365(3) 0.5400(2) 0.0361(5) Uani 1 1 d .
C14 C 0.6805(4) 0.6456(3) 0.4772(2) 0.0471(7) Uani 1 1 d .
H14 H 0.6349 0.6105 0.3949 0.057 Uiso 1 1 calc R
C15 C 0.5773(3) 0.7070(3) 0.5371(2) 0.0426(6) Uani 1 1 d .
H15 H 0.4618 0.7116 0.4933 0.051 Uiso 1 1 calc R
C16 C 0.9748(4) 0.5771(3) 0.4783(3) 0.0425(6) Uani 1 1 d .
H16A H 1.0776 0.6486 0.4968 0.051 Uiso 1 1 calc R
H16B H 0.9203 0.5683 0.3898 0.051 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 96.27(8) . .
O3 Zn1 N2 98.15(8) . .
N1 Zn1 N2 96.25(8) . .
O3 Zn1 O1 151.27(8) . .
N1 Zn1 O1 108.95(8) . .
N2 Zn1 O1 92.68(8) . .
O3 Zn1 O2 105.54(8) . .
N1 Zn1 O2 95.44(8) . .
N2 Zn1 O2 152.19(8) . .
O1 Zn1 O2 59.63(8) . .
O3 Zn1 O4 57.42(7) . .
N1 Zn1 O4 153.60(7) . .
N2 Zn1 O4 90.36(7) . .
O1 Zn1 O4 96.19(7) . .
O2 Zn1 O4 90.28(8) . .
O3 Zn1 C1 130.87(9) . .
N1 Zn1 C1 104.37(8) . .
N2 Zn1 C1 122.63(9) . .
O1 Zn1 C1 30.01(9) . .
O2 Zn1 C1 29.62(9) . .
O4 Zn1 C1 93.27(8) . .
O3 Zn1 C3 29.03(8) . .
N1 Zn1 C3 125.31(8) . .
N2 Zn1 C3 93.62(8) . .
O1 Zn1 C3 124.15(9) . .
O2 Zn1 C3 100.01(8) . .
O4 Zn1 C3 28.43(7) . .
C1 Zn1 C3 114.59(9) . .
C1 O1 Zn1 91.51(17) . .
C5 N1 C9 117.4(2) . .
C5 N1 Zn1 120.76(17) . .
C9 N1 Zn1 121.82(16) . .
O2 C1 O1 120.7(3) . .
O2 C1 C2 119.7(3) . .
O1 C1 C2 119.5(3) . .
O2 C1 Zn1 62.23(15) . .
O1 C1 Zn1 58.47(14) . .
C2 C1 Zn1 176.1(2) . .
C1 O2 Zn1 88.14(19) . .
C15 N2 C11 117.1(2) . .
C15 N2 Zn1 123.72(16) . .
C11 N2 Zn1 119.23(16) . .
C2 C2 C1 124.3(3) 2_576 .
C3 O3 Zn1 99.39(15) . .
O4 C3 O3 122.4(2) . .
O4 C3 C4 118.3(2) . .
O3 C3 C4 119.3(2) . .
O4 C3 Zn1 70.96(14) . .
O3 C3 Zn1 51.58(12) . .
C4 C3 Zn1 169.92(19) . .
C3 O4 Zn1 80.61(16) . .
C4 C4 C3 123.4(3) 2_667 .
N1 C5 C6 123.1(3) . .
C5 C6 C7 120.5(3) . .
C6 C7 C8 116.3(3) . .
C6 C7 C10 121.4(3) . .
C8 C7 C10 122.2(3) . .
C9 C8 C7 120.1(3) . .
N1 C9 C8 122.5(2) . .
C10 C10 C7 112.5(3) 2_787 .
N2 C11 C12 122.9(2) . .
C11 C12 C13 119.7(2) . .
C14 C13 C12 117.1(2) . .
C14 C13 C16 122.3(2) . .
C12 C13 C16 120.5(2) . .
C15 C14 C13 119.5(2) . .
N2 C15 C14 123.5(2) . .
C13 C16 C16 111.1(3) . 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 2.0350(17) .
Zn1 N1 2.0834(19) .
Zn1 N2 2.0860(19) .
Zn1 O1 2.132(2) .
Zn1 O2 2.214(2) .
Zn1 O4 2.455(2) .
Zn1 C1 2.501(3) .
Zn1 C3 2.563(2) .
O1 C1 1.251(4) .
N1 C5 1.329(3) .
N1 C9 1.335(3) .
C1 O2 1.237(4) .
C1 C2 1.491(3) .
N2 C15 1.328(3) .
N2 C11 1.337(3) .
C2 C2 1.305(5) 2_576
O3 C3 1.261(3) .
C3 O4 1.237(3) .
C3 C4 1.493(3) .
C4 C4 1.309(5) 2_667
C5 C6 1.369(4) .
C6 C7 1.374(4) .
C7 C8 1.390(4) .
C7 C10 1.527(4) .
C8 C9 1.376(4) .
C10 C10 1.486(6) 2_787
C11 C12 1.374(3) .
C12 C13 1.385(3) .
C13 C14 1.378(4) .
C13 C16 1.511(3) .
C14 C15 1.374(4) .
C16 C16 1.519(5) 2_766
