#------------------------------------------------------------------------------
#$Date: 2017-01-11 05:12:15 +0200 (Wed, 11 Jan 2017) $
#$Revision: 190363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/94/7119431.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_7119431
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, H2 O'
_chemical_formula_sum            'C16 H16 N2 O5 Zn'
_chemical_formula_weight         381.68
_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                90.459(4)
_cell_angle_beta                 110.476(4)
_cell_angle_gamma                100.507(5)
_cell_formula_units_Z            2
_cell_length_a                   8.385(3)
_cell_length_b                   9.210(3)
_cell_length_c                   11.159(4)
_cell_measurement_reflns_used    1298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.64
_cell_measurement_theta_min      2.26
_cell_volume                     791.4(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4403
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_T_max  0.8579
_exptl_absorpt_correction_T_min  0.6275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0514
_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)+(0.0796P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                2434
_reflns_number_total             3026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc07995d2.cif
_cod_data_source_block           LJB_1_rehydrated
_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               7119431
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 0.50805(6) 0.84746(5) 0.71819(4) 0.02768(19) Uani 1 1 d .
O3 O 0.3845(4) 0.6656(3) 0.7712(3) 0.0343(7) Uani 1 1 d .
N1 N 0.6529(4) 1.0420(4) 0.8140(3) 0.0259(7) Uani 1 1 d .
O4 O 0.6415(4) 0.7330(3) 0.9240(3) 0.0364(7) Uani 1 1 d .
C6 C 0.7863(6) 1.2921(5) 0.8044(4) 0.0345(10) Uani 1 1 d .
H6 H 0.8210 1.3659 0.7545 0.041 Uiso 1 1 calc R
C7 C 0.8169(5) 1.3261(5) 0.9331(4) 0.0295(9) Uani 1 1 d .
C3 C 0.4997(6) 0.6446(5) 0.8762(4) 0.0307(9) Uani 1 1 d .
C8 C 0.7641(5) 1.2130(5) 0.9995(4) 0.0308(9) Uani 1 1 d .
H8 H 0.7831 1.2310 1.0879 0.037 Uiso 1 1 calc R
C9 C 0.6845(5) 1.0747(5) 0.9392(4) 0.0308(9) Uani 1 1 d .
H9 H 0.6502 0.9990 0.9876 0.037 Uiso 1 1 calc R
C5 C 0.7056(5) 1.1511(5) 0.7494(4) 0.0328(10) Uani 1 1 d .
H5 H 0.6864 1.1301 0.6614 0.039 Uiso 1 1 calc R
C4 C 0.4573(6) 0.5093(5) 0.9390(4) 0.0315(9) Uani 1 1 d .
H4 H 0.3646 0.4324 0.8896 0.038 Uiso 1 1 calc R
O2 O 0.2420(4) 0.9712(3) 0.7095(3) 0.0343(7) Uani 1 1 d .
O1 O 0.3275(4) 0.8910(3) 0.5588(2) 0.0302(6) Uani 1 1 d .
N2 N 0.6616(4) 0.7573(4) 0.6399(3) 0.0280(7) Uani 1 1 d .
C2 C 0.0646(5) 0.9782(5) 0.4904(4) 0.0305(9) Uani 1 1 d .
H2 H 0.0591 0.9651 0.4044 0.037 Uiso 1 1 calc R
C11 C 0.8260(5) 0.7498(4) 0.7070(4) 0.0289(9) Uani 1 1 d .
H11 H 0.8756 0.7897 0.7938 0.035 Uiso 1 1 calc R
C15 C 0.5929(6) 0.7008(5) 0.5167(4) 0.0327(9) Uani 1 1 d .
H15 H 0.4753 0.7037 0.4684 0.039 Uiso 1 1 calc R
C1 C 0.2207(5) 0.9475(5) 0.5950(4) 0.0299(9) Uani 1 1 d .
C10 C 0.9064(5) 1.4795(5) 0.9972(4) 0.0322(9) Uani 1 1 d .
H10B H 0.9051 1.4844 1.0855 0.039 Uiso 1 1 calc R
H10A H 0.8407 1.5529 0.9494 0.039 Uiso 1 1 calc R
C14 C 0.6883(6) 0.6385(5) 0.4586(4) 0.0339(10) Uani 1 1 d .
H14 H 0.6366 0.6013 0.3711 0.041 Uiso 1 1 calc R
C13 C 0.8578(6) 0.6305(4) 0.5272(4) 0.0301(9) Uani 1 1 d .
C12 C 0.9267(5) 0.6866(5) 0.6555(4) 0.0303(9) Uani 1 1 d .
H12 H 1.0425 0.6811 0.7070 0.036 Uiso 1 1 calc R
C16 C 0.9688(6) 0.5679(5) 0.4673(4) 0.0326(10) Uani 1 1 d .
H16A H 1.0708 0.6452 0.4735 0.039 Uiso 1 1 calc R
H16B H 0.9011 0.5395 0.3752 0.039 Uiso 1 1 calc R
O1W O 0.1372(5) 1.2041(4) 0.8089(4) 0.0547(10) Uani 1 1 d .
H1W1 H 0.180(7) 1.126(7) 0.781(5) 0.069(18) Uiso 1 1 d .
H2W1 H 0.186(8) 1.205(7) 0.890(6) 0.08(2) Uiso 1 1 d .
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
O1 Zn1 O3 102.97(12) . .
O1 Zn1 N1 108.41(12) . .
O3 Zn1 N1 133.02(12) . .
O1 Zn1 N2 100.10(12) . .
O3 Zn1 N2 101.31(13) . .
N1 Zn1 N2 106.45(14) . .
O1 Zn1 C3 131.77(13) . .
O3 Zn1 C3 28.85(13) . .
N1 Zn1 C3 110.60(13) . .
N2 Zn1 C3 95.03(12) . .
C3 O3 Zn1 101.6(3) . .
C5 N1 C9 116.9(4) . .
C5 N1 Zn1 119.6(3) . .
C9 N1 Zn1 123.0(3) . .
C5 C6 C7 119.8(4) . .
C8 C7 C6 116.8(4) . .
C8 C7 C10 121.9(4) . .
C6 C7 C10 121.3(4) . .
O4 C3 O3 121.9(4) . .
O4 C3 C4 121.5(4) . .
O3 C3 C4 116.6(4) . .
O4 C3 Zn1 72.5(2) . .
O3 C3 Zn1 49.5(2) . .
C4 C3 Zn1 165.6(3) . .
C9 C8 C7 120.6(4) . .
N1 C9 C8 122.7(4) . .
N1 C5 C6 123.2(4) . .
C4 C4 C3 123.0(5) 2_667 .
C1 O1 Zn1 106.2(2) . .
C11 N2 C15 118.1(3) . .
C11 N2 Zn1 122.8(3) . .
C15 N2 Zn1 119.1(3) . .
C2 C2 C1 124.1(5) 2_576 .
N2 C11 C12 122.6(4) . .
N2 C15 C14 122.1(4) . .
O2 C1 O1 122.6(4) . .
O2 C1 C2 121.5(4) . .
O1 C1 C2 115.9(3) . .
C7 C10 C10 112.6(4) . 2_787
C13 C14 C15 120.0(4) . .
C14 C13 C12 117.5(4) . .
C14 C13 C16 122.1(4) . .
C12 C13 C16 120.4(4) . .
C11 C12 C13 119.6(4) . .
C13 C16 C16 112.1(4) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.991(3) .
Zn1 O3 2.010(3) .
Zn1 N1 2.024(4) .
Zn1 N2 2.068(3) .
Zn1 C3 2.588(4) .
O3 C3 1.275(5) .
N1 C5 1.341(5) .
N1 C9 1.348(5) .
O4 C3 1.248(5) .
C6 C5 1.378(6) .
C6 C7 1.390(6) .
C7 C8 1.381(6) .
C7 C10 1.514(6) .
C3 C4 1.482(6) .
C8 C9 1.372(6) .
C4 C4 1.328(8) 2_667
O2 C1 1.237(5) .
O1 C1 1.287(5) .
N2 C11 1.333(5) .
N2 C15 1.348(5) .
C2 C2 1.304(8) 2_576
C2 C1 1.492(6) .
C11 C12 1.377(5) .
C15 C14 1.383(6) .
C10 C10 1.525(8) 2_787
C14 C13 1.375(6) .
C13 C12 1.396(6) .
C13 C16 1.507(5) .
C16 C16 1.536(8) 2_766
