#------------------------------------------------------------------------------
#$Date: 2019-02-15 01:50:09 +0200 (Fri, 15 Feb 2019) $
#$Revision: 213647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/23/7232360.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_7232360
loop_
_publ_author_name
'Henkelis, Susan Elizabeth'
'Vornholt, Simon Maximilian'
'Cordes, David Bradford'
'Slawin, Alexandra'
'Wheatley, Paul Stewart S.'
'Morris, Russell'
_publ_section_title
;
 A single crystal study of CPO-27 and UTSA-74 for nitric oxide storage and
 release
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE00098D
_journal_year                    2019
_chemical_formula_moiety         'C14 H16 N2 O8 Zn2'
_chemical_formula_sum            'C14 H16 N2 O8 Zn2'
_chemical_formula_weight         471.03
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-08-23 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   26.001(3)
_cell_length_b                   26.001(3)
_cell_length_c                   6.8271(9)
_cell_measurement_reflns_used    863
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.9
_cell_measurement_theta_min      40.2
_cell_volume                     3997.1(8)
_computing_cell_refinement
; 
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015) 
;
_computing_data_collection
; 
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015) 
;
_computing_data_reduction
; 
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       'profile data from ω and φ-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14156
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.109
_diffrn_reflns_theta_min         3.400
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.744
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2142
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.966
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1053P)²+38.0433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1370
_reflns_number_total             1615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00098d2.cif
_cod_data_source_block           '_CPO-27-Zn'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3997.1(11)
_cod_database_code               7232360
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.36899(3) 0.05306(2) 0.02071(8) 0.0117(3) Uani 1 1 d . .
O1 O 0.36078(14) -0.01171(14) -0.1909(5) 0.0134(7) Uani 1 1 d . .
O2 O 0.31161(14) 0.05996(13) -0.1665(4) 0.0135(7) Uani 1 1 d . .
O4 O 0.36613(15) 0.10491(14) 0.2376(4) 0.0168(7) Uani 1 1 d . .
O6 O 0.44562(17) 0.12444(17) -0.1110(6) 0.0292(9) Uani 1 1 d . .
C1 C 0.35041(19) 0.08707(19) 0.4117(6) 0.0116(9) Uani 1 1 d . .
C2 C 0.3400(2) 0.1260(2) 0.5482(7) 0.0131(9) Uani 1 1 d . .
C3 C 0.32299(19) 0.11126(19) -0.2522(6) 0.0125(9) Uani 1 1 d . .
C4 C 0.3175(2) 0.1531(2) -0.1407(6) 0.0140(9) Uani 1 1 d . .
H4 H 0.306890 0.144399 -0.006618 0.017 Uiso 1 1 calc R U
N1 N 0.4877(3) 0.1765(3) -0.3879(10) 0.0555(17) Uani 1 1 d . .
C2AA C 0.5025(5) 0.1755(7) -0.5901(16) 0.101(4) Uani 1 1 d . .
H2AA H 0.545730 0.197233 -0.605589 0.151 Uiso 1 1 calc R U
H2AB H 0.485155 0.194318 -0.670115 0.151 Uiso 1 1 calc R U
H2AC H 0.486574 0.134286 -0.632563 0.151 Uiso 1 1 calc R U
C1AA C 0.4938(6) 0.2329(5) -0.296(2) 0.100(4) Uani 1 1 d . .
H1AA H 0.461874 0.239256 -0.344710 0.151 Uiso 1 1 calc R U
H1AB H 0.532314 0.266983 -0.332177 0.151 Uiso 1 1 calc R U
H1AC H 0.491042 0.228759 -0.153484 0.151 Uiso 1 1 calc R U
C0AA C 0.4613(3) 0.1281(4) -0.2792(13) 0.056(2) Uani 1 1 d . .
H0AA H 0.453730 0.092182 -0.340215 0.067 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O2 Zn1 O4 97.69(13) 6 .
O2 Zn1 O2 162.49(13) 6 .
O4 Zn1 O2 97.32(13) . .
O2 Zn1 O6 94.32(14) 6 .
O4 Zn1 O6 93.34(14) . .
O2 Zn1 O6 93.76(14) . .
O2 Zn1 O1 82.09(12) 6 .
O4 Zn1 O1 171.93(13) . .
O2 Zn1 O1 81.78(12) . .
O6 Zn1 O1 94.71(14) . .
O2 Zn1 O1 81.31(13) 6 6
O4 Zn1 O1 92.76(12) . 6
O2 Zn1 O1 89.01(12) . 6
O6 Zn1 O1 172.93(14) . 6
O1 Zn1 O1 79.22(3) . 6
O2 Zn1 Zn1 40.36(9) 6 6
O4 Zn1 Zn1 85.18(9) . 6
O2 Zn1 Zn1 132.71(9) . 6
O6 Zn1 Zn1 133.39(11) . 6
O1 Zn1 Zn1 89.56(9) . 6
O1 Zn1 Zn1 43.76(8) 6 6
O2 Zn1 Zn1 122.71(9) 6 8_544
O4 Zn1 Zn1 131.62(10) . 8_544
O2 Zn1 Zn1 39.81(9) . 8_544
O6 Zn1 Zn1 107.49(11) . 8_544
O1 Zn1 Zn1 44.80(8) . 8_544
O1 Zn1 Zn1 70.78(8) 6 8_544
Zn1 Zn1 Zn1 107.86(2) 6 8_544
C1 O1 Zn1 124.9(3) 6_554 .
C1 O1 Zn1 136.4(3) 6_554 8_544
Zn1 O1 Zn1 91.44(12) . 8_544
C3 O2 Zn1 123.5(3) . 8_544
C3 O2 Zn1 123.4(3) . .
Zn1 O2 Zn1 99.83(13) 8_544 .
C1 O4 Zn1 123.6(3) . .
C0AA O6 Zn1 127.1(5) . .
O1 C1 O4 122.9(4) 8_545 .
O1 C1 C2 119.0(4) 8_545 .
O4 C1 C2 118.1(4) . .
C4 C2 C3 119.4(4) 13 1_556
C4 C2 C1 117.3(4) 13 .
C3 C2 C1 123.3(4) 1_556 .
O2 C3 C4 118.6(4) . .
O2 C3 C2 124.6(4) . 1_554
C4 C3 C2 116.8(4) . 1_554
C3 C4 C2 123.8(4) . 13
C0AA N1 C2AA 122.7(9) . .
C0AA N1 C1AA 116.1(8) . .
C2AA N1 C1AA 120.6(9) . .
O6 C0AA N1 127.3(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.016(3) 6
Zn1 O4 2.029(3) .
Zn1 O2 2.039(3) .
Zn1 O6 2.127(4) .
Zn1 O1 2.147(3) .
Zn1 O1 2.187(3) 6
Zn1 Zn1 3.1031(7) 6
Zn1 Zn1 3.1031(7) 8_544
O1 C1 1.260(6) 6_554
O2 C3 1.347(5) .
O4 C1 1.267(5) .
O6 C0AA 1.206(10) .
C1 C2 1.497(6) .
C2 C4 1.401(7) 13
C2 C3 1.426(6) 1_556
C3 C4 1.393(6) .
N1 C0AA 1.319(10) .
N1 C2AA 1.437(12) .
N1 C1AA 1.529(13) .
