#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:33:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180510 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/79/7217916.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_7217916
loop_
_publ_author_name
'Mehlana, Gift'
'Ramon, Gaëlle'
'Bourne, Susan A.'
_publ_section_title
;
 The role of C--H⋯π interactions in modulating the breathing
 amplitude of a 2D square lattice net: alcohol sorption studies
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              8160
_journal_paper_doi               10.1039/C4CE00496E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C27 H24 N2 O5 Zn'
_chemical_formula_weight         521.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6638(4)
_cell_length_b                   11.6638(4)
_cell_length_c                   36.790(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5005.1(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            28248
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.832
_exptl_absorpt_coefficient_mu    1.021
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Flack x determined using 1427 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.978(8)
_refine_ls_extinction_coef       0.0028(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1618P)²+9.4012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.2739
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4271
_reflns_number_total             5524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_duplicate_entry             7215501
_cod_data_source_file            c4ce00496e2.cif
_cod_data_source_block           C:\1prop
_cod_original_cell_volume        5005.0(5)
_cod_original_sg_symbol_H-M      P43212
_cod_database_code               7217916
#BEGIN Tags that were not found in dictionaries:
_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   0.822
_shelx_estimated_absorpt_t_max   0.879
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
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
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.31586(12) 0.24203(9) 0.08289(3) 0.0579(4) Uani 1 1 d . . .
O1G O 0.986(7) 0.624(6) 0.000(2) 0.27(3) Uiso 0.4 1 d . . P
C3G C 1.029(7) 0.603(7) 0.041(2) 0.18(3) Uiso 0.4 1 d . . P
C5G C 1.015(9) 0.710(9) 0.066(3) 0.23(4) Uiso 0.4 1 d . . P
N1A N 1.1531(9) 0.2442(10) 0.0590(2) 0.073(3) Uani 1 1 d . . .
C2A C 1.0603(15) 0.2010(18) 0.0754(4) 0.115(7) Uani 1 1 d . . .
H2A H 1.0695 0.1633 0.0981 0.138 Uiso 1 1 calc R U .
C3A C 0.9520(14) 0.209(2) 0.0608(5) 0.144(10) Uani 1 1 d . . .
H3A H 0.8905 0.1702 0.0725 0.173 Uiso 1 1 calc R U .
C4A C 0.9303(12) 0.2697(14) 0.0303(3) 0.079(4) Uani 1 1 d . . .
C5A C 1.0238(12) 0.3197(16) 0.0137(3) 0.097(5) Uani 1 1 d . . .
H5A H 1.0150 0.3667 -0.0072 0.116 Uiso 1 1 calc R U .
C6A C 1.1322(12) 0.2985(16) 0.0287(4) 0.099(5) Uani 1 1 d . . .
H6A H 1.1966 0.3263 0.0156 0.118 Uiso 1 1 calc R U .
C7A C 0.8128(11) 0.2916(12) 0.0165(3) 0.073(3) Uani 1 1 d . . .
C8A C 0.7160(10) 0.2663(12) 0.0381(3) 0.069(3) Uani 1 1 d . . .
H8A H 0.7272 0.2351 0.0617 0.083 Uiso 1 1 calc R U .
C9A C 0.6056(11) 0.2855(11) 0.0259(3) 0.069(3) Uani 1 1 d . . .
C10A C 0.5895(14) 0.3314(19) -0.0090(3) 0.113(6) Uani 1 1 d . . .
H10A H 0.5150 0.3510 -0.0173 0.136 Uiso 1 1 calc R U .
C11A C 0.6828(17) 0.347(3) -0.0305(4) 0.166(12) Uani 1 1 d . . .
H11A H 0.6716 0.3727 -0.0548 0.199 Uiso 1 1 calc R U .
C12A C 0.7948(15) 0.327(3) -0.0184(4) 0.148(10) Uani 1 1 d . . .
H12A H 0.8579 0.3376 -0.0344 0.178 Uiso 1 1 calc R U .
C13A C 0.5087(13) 0.2629(12) 0.0509(3) 0.076(3) Uani 1 1 d . . .
O14A O 0.4102(8) 0.2715(9) 0.0388(2) 0.087(3) Uani 1 1 d . . .
O15A O 0.5266(8) 0.2475(8) 0.0840(2) 0.079(2) Uani 1 1 d . . .
N1B N 0.3014(9) -0.6014(7) 0.1090(3) 0.065(2) Uani 1 1 d . . .
C2B C 0.3813(11) -0.5233(10) 0.1083(4) 0.073(3) Uani 1 1 d . . .
H2B H 0.4535 -0.5419 0.0979 0.087 Uiso 1 1 calc R U .
C3B C 0.3642(14) -0.4106(11) 0.1226(5) 0.089(4) Uani 1 1 d . . .
H3B H 0.4253 -0.3568 0.1220 0.107 Uiso 1 1 calc R U .
C4B C 0.2653(14) -0.3808(11) 0.1365(4) 0.091(5) Uani 1 1 d . . .
C5B C 0.1821(13) -0.4641(10) 0.1402(4) 0.084(4) Uani 1 1 d . . .
H5B H 0.1122 -0.4480 0.1523 0.100 Uiso 1 1 calc R U .
C6B C 0.2028(12) -0.5723(10) 0.1256(4) 0.074(3) Uani 1 1 d . . .
H6B H 0.1442 -0.6285 0.1275 0.089 Uiso 1 1 calc R U .
C7B C 0.2443(17) -0.2614(12) 0.1483(5) 0.103(5) Uani 1 1 d . . .
C8B C 0.178(2) -0.2347(13) 0.1796(5) 0.128(8) Uani 1 1 d . . .
H8B H 0.1472 -0.2947 0.1940 0.154 Uiso 1 1 calc R U .
C9B C 0.1592(16) -0.1254(14) 0.1887(5) 0.107(6) Uani 1 1 d . . .
H9B H 0.1165 -0.1086 0.2100 0.128 Uiso 1 1 calc R U .
C10B C 0.2008(18) -0.0354(11) 0.1675(4) 0.117(7) Uani 1 1 d . . .
H10B H 0.1844 0.0417 0.1740 0.141 Uiso 1 1 calc R U .
C11B C 0.2663(15) -0.0590(10) 0.1368(4) 0.090(5) Uani 1 1 d . . .
C12B C 0.2887(15) -0.1698(10) 0.1273(4) 0.098(6) Uani 1 1 d . . .
H12B H 0.3342 -0.1856 0.1064 0.117 Uiso 1 1 calc R U .
C13B C 0.3079(14) 0.0377(9) 0.1122(3) 0.079(4) Uani 1 1 d . . .
O14B O 0.2938(9) 0.1379(6) 0.1237(2) 0.080(3) Uani 1 1 d . . .
O15B O 0.3467(14) 0.0150(8) 0.0823(3) 0.135(6) Uani 1 1 d . . .
C12 C 1.024(8) 0.812(8) 0.035(3) 0.22(4) Uiso 0.4 1 d . . P
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
O14B Zn1 O14A 144.0(4) . .
O14B Zn1 N1B 100.5(3) . 1_565
O14A Zn1 N1B 105.8(4) . 1_565
O14B Zn1 N1A 102.2(4) . 1_455
O14A Zn1 N1A 99.0(3) . 1_455
N1B Zn1 N1A 96.3(4) 1_565 1_455
O14B Zn1 O15A 97.8(4) . .
O14A Zn1 O15A 57.1(3) . .
N1B Zn1 O15A 92.9(4) 1_565 .
N1A Zn1 O15A 156.0(3) 1_455 .
O14B Zn1 C13A 122.1(4) . .
O14A Zn1 C13A 28.3(4) . .
N1B Zn1 C13A 101.7(4) 1_565 .
N1A Zn1 C13A 127.2(3) 1_455 .
O15A Zn1 C13A 28.8(3) . .
C5G C3G O1G 113(7) . .
C3G C5G C12 100(7) . .
C6A N1A C2A 114.7(12) . .
C6A N1A Zn1 122.3(8) . 1_655
C2A N1A Zn1 122.6(9) . 1_655
N1A C2A C3A 122.7(14) . .
C4A C3A C2A 122.1(13) . .
C3A C4A C5A 116.2(13) . .
C3A C4A C7A 123.3(12) . .
C5A C4A C7A 120.3(12) . .
C4A C5A C6A 117.6(12) . .
N1A C6A C5A 126.2(11) . .
C12A C7A C8A 118.1(12) . .
C12A C7A C4A 121.1(12) . .
C8A C7A C4A 120.5(10) . .
C9A C8A C7A 121.8(10) . .
C8A C9A C10A 118.9(12) . .
C8A C9A C13A 118.8(10) . .
C10A C9A C13A 122.2(12) . .
C11A C10A C9A 118.5(15) . .
C10A C11A C12A 122.7(13) . .
C7A C12A C11A 119.5(14) . .
O14A C13A O15A 121.2(12) . .
O14A C13A C9A 118.2(10) . .
O15A C13A C9A 120.2(12) . .
O14A C13A Zn1 49.8(6) . .
O15A C13A Zn1 71.5(7) . .
C9A C13A Zn1 167.7(10) . .
C13A O14A Zn1 101.9(7) . .
C13A O15A Zn1 79.6(8) . .
C2B N1B C6B 116.3(11) . .
C2B N1B Zn1 123.3(9) . 1_545
C6B N1B Zn1 120.2(8) . 1_545
N1B C2B C3B 122.3(13) . .
C4B C3B C2B 120.7(13) . .
C3B C4B C5B 118.0(13) . .
C3B C4B C7B 120.7(14) . .
C5B C4B C7B 121.2(15) . .
C4B C5B C6B 118.7(14) . .
N1B C6B C5B 123.5(12) . .
C8B C7B C12B 118.4(13) . .
C8B C7B C4B 122.3(12) . .
C12B C7B C4B 119.2(13) . .
C9B C8B C7B 120.2(13) . .
C8B C9B C10B 121.3(14) . .
C9B C10B C11B 119.8(12) . .
C12B C11B C10B 120.1(12) . .
C12B C11B C13B 119.2(11) . .
C10B C11B C13B 120.7(10) . .
C11B C12B C7B 120.2(12) . .
O15B C13B O14B 123.8(10) . .
O15B C13B C11B 119.5(10) . .
O14B C13B C11B 116.6(10) . .
C13B O14B Zn1 107.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O14B 1.948(7) .
Zn1 O14A 1.991(8) .
Zn1 N1B 2.070(9) 1_565
Zn1 N1A 2.092(10) 1_455
Zn1 O15A 2.459(10) .
Zn1 C13A 2.550(13) .
O1G C3G 1.60(9) .
C3G C5G 1.54(11) .
C5G C12 1.65(12) .
N1A C6A 1.305(16) .
N1A C2A 1.339(16) .
N1A Zn1 2.092(10) 1_655
C2A C3A 1.38(2) .
C3A C4A 1.35(2) .
C4A C5A 1.380(17) .
C4A C7A 1.484(19) .
C5A C6A 1.40(2) .
C7A C12A 1.364(17) .
C7A C8A 1.413(16) .
C8A C9A 1.382(17) .
C9A C10A 1.404(17) .
C9A C13A 1.481(17) .
C10A C11A 1.36(2) .
C11A C12A 1.40(3) .
C13A O14A 1.235(17) .
C13A O15A 1.250(13) .
N1B C2B 1.304(15) .
N1B C6B 1.346(17) .
N1B Zn1 2.070(9) 1_545
C2B C3B 1.430(18) .
C3B C4B 1.31(2) .
C4B C5B 1.380(19) .
C4B C7B 1.48(2) .
C5B C6B 1.391(19) .
C7B C8B 1.42(2) .
C7B C12B 1.419(18) .
C8B C9B 1.34(2) .
C9B C10B 1.395(19) .
C10B C11B 1.392(18) .
C11B C12B 1.363(16) .
C11B C13B 1.525(15) .
C13B O15B 1.217(14) .
C13B O14B 1.254(13) .
