#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:34:57 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346643.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_4346643
loop_
_publ_author_name
'Arıcı, Mürsel'
'Yeşilel, Okan Zafer'
'Taş, Murat'
'Demiral, Hakan'
_publ_section_title
;
 Effect of Solvent Molecule in Pore for Flexible Porous Coordination
 Polymer upon Gas Adsorption and Iodine Encapsulation.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11283
_journal_page_last               11291
_journal_paper_doi               10.1021/acs.inorgchem.5b01869
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '0.5(C44 H34 N10 O8 Zn2)'
_chemical_formula_sum            'C22 H17 N5 O4 Zn'
_chemical_formula_weight         480.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.639(2)
_cell_length_b                   21.8314(16)
_cell_length_c                   9.7911(11)
_cell_measurement_reflns_used    998.7352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.82
_cell_measurement_theta_min      2.66
_cell_volume                     3129.1(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.679
_diffrn_measurement_device_type  'SuperNova AS2 Data Collections'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     0.707
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.685
_diffrn_reflns_Laue_measured_fraction_max 0.679
_diffrn_reflns_number            19418
_diffrn_reflns_point_group_measured_fraction_full 0.685
_diffrn_reflns_point_group_measured_fraction_max 0.679
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.341
_diffrn_reflns_theta_min         2.671
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         5195
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      57.160
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.1026
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2662
_refine_ls_wR_factor_ref         0.3033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                684
_reflns_number_total             1232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01869_si_005.cif
_cod_data_source_block           4
_cod_database_code               4346643
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0000 0.24169(6) 0.5000 0.1237(7) Uani 1 4 d S T P . .
O2 O 1.0000 0.2967(3) 0.6426(7) 0.143(2) Uani 1 2 d DS TU P . .
C2 C 1.0000 0.2672(10) 0.758(2) 0.243(3) Uani 1 2 d DS TU P . .
N1 N 1.1166 0.1965 0.5000 0.219(7) Uani 1 2 d DS TU P . .
C3 C 1.0000 0.3743 0.8813 0.243(3) Uani 1 2 d DS TU P . .
H3 H 1.0000 0.3945 0.7977 0.292 Uiso 1 2 calc RS T P . .
C4 C 1.0000 0.2766 1.0000 0.243(3) Uani 1 4 d DS TU P . .
H4 H 1.0000 0.2340 1.0000 0.292 Uiso 1 4 calc RS T P . .
C7 C 1.0000 0.3107 0.8800 0.243(3) Uani 1 2 d DS TU P . .
O11 O 1.0000 0.2088(8) 0.7597(16) 0.240(6) Uani 1 2 d S TU P . .
C17 C 1.0000 0.4100 1.0000 0.243(3) Uani 1 4 d DS TU P . .
C8 C 1.2221 0.1428 0.5691 0.243(3) Uani 0.5 1 d D U . A -1
H8 H 1.2444 0.1102 0.6204 0.292 Uiso 0.5 1 calc R . . A -1
C29 C 1.1668 0.1861 0.6194 0.243(3) Uani 1 1 d D U . A -1
H29 H 1.1629 0.2036 0.7058 0.292 Uiso 1 1 calc R . . A -1
N3 N 1.2427(5) 0.1518(4) 0.4313(13) 0.208(8) Uani 0.5 1 d D U . A -1
C5 C 1.3327(14) 0.0606(10) 0.384(3) 0.243(3) Uani 0.5 1 d D U . . .
C9 C 1.3791(15) 0.0319(3) 0.489(3) 0.243(3) Uani 0.5 1 d D U . B -2
H9 H 1.4257 0.0030 0.4844 0.292 Uiso 0.5 1 calc R . . B -2
C15 C 1.307(2) 0.1212(10) 0.405(4) 0.243(3) Uani 0.5 1 d D U . A -1
H15A H 1.3499 0.1340 0.4743 0.292 Uiso 0.5 1 calc R . . A -1
H15B H 1.3285 0.1405 0.3215 0.292 Uiso 0.5 1 calc R . . A -1
C1 C 1.288(2) 0.0314(4) 0.278(4) 0.243(3) Uani 0.5 1 d D U . B .
H1 H 1.2590 0.0535 0.2097 0.292 Uiso 0.5 1 calc R . . . .
N2 N 1.0000 0.4690 1.0000 0.292(14) Uani 1 4 d DS TU 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
O2 Zn1 O2 98.6(4) 10_556 .
O2 Zn1 C2 28.3(4) 10_556 10_556
O2 Zn1 C2 126.9(5) . 10_556
O2 Zn1 C2 126.9(5) 10_556 .
O2 Zn1 C2 28.3(4) . .
O2 Zn1 N1 109.03(7) 10_556 .
O2 Zn1 N1 109.03(7) 10_556 11_755
O2 Zn1 N1 109.03(7) . .
O2 Zn1 N1 109.03(7) . 11_755
C2 Zn1 C2 155.1(8) . 10_556
N1 Zn1 C2 96.2(2) . 10_556
N1 Zn1 C2 96.2(2) 11_755 10_556
N1 Zn1 C2 96.2(2) . .
N1 Zn1 C2 96.2(2) 11_755 .
N1 Zn1 N1 119.97(6) . 11_755
C2 O2 Zn1 109.5(11) . .
O2 C2 Zn1 42.2(8) . .
O2 C2 C7 111.8(15) . .
C7 C2 Zn1 154.0(9) . .
O11 C2 Zn1 78.4(12) . .
O11 C2 O2 120.7(19) . .
O11 C2 C7 127.6(14) . .
C29 N1 Zn1 122.394(7) 10_556 .
C29 N1 Zn1 122.394(7) . .
C29 N1 C29 113.358(10) . 10_556
C7 C3 H3 117.8 . .
C7 C3 C17 124.388(3) . .
C17 C3 H3 117.8 . .
C7 C4 H4 122.4 . .
C7 C4 H4 122.4 10_557 .
C7 C4 C7 115.188(7) 10_557 .
C3 C7 C2 129.0(6) . .
C3 C7 C4 121.905(3) . .
C4 C7 C2 109.1(6) . .
C3 C17 C3 112.228(7) . 10_557
N2 C17 C3 123.886(4) . 10_557
N2 C17 C3 123.886(4) . .
C29 C8 H8 123.6 . .
C29 C8 N3 112.8(3) . .
N3 C8 H8 123.6 . .
N1 C29 H29 131.4 . .
C8 C29 N1 97.181(6) . .
C8 C29 H29 131.4 . .
C15 N3 C8 108(2) . .
C9 C5 C9 5.4(14) . 10_556
C1 C5 C9 128.5(19) . 10_556
C1 C5 C9 126(2) . .
C1 C5 C15 115(2) . .
C5 C9 C5 101.5(18) . 10_556
C5 C9 C9 116.9(10) . 12
C5 C9 H9 129.2 . .
C5 C9 H9 129.2 10_556 .
C9 C9 C5 113.8(10) 12 10_556
C9 C9 H9 47.3 12 .
N3 C15 C5 142(3) . .
N3 C15 H15A 101.5 . .
N3 C15 H15B 101.5 . .
C5 C15 H15A 101.5 . .
C5 C15 H15B 101.5 . .
H15A C15 H15B 104.6 . .
C5 C1 H1 121.2 . .
C1 C1 C5 117.5(11) 12 .
C1 C1 H1 121.2 12 .
C17 N2 N2 180.0 . 9_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.842(7) 10_556
Zn1 O2 1.842(7) .
Zn1 C2 2.58(2) 10_556
Zn1 C2 2.58(2) .
Zn1 N1 1.9721(7) .
Zn1 N1 1.9721(7) 11_755
O2 C2 1.298(14) .
C2 C7 1.53(2) .
C2 O11 1.27(2) .
N1 C29 1.3994(2) .
N1 C29 1.3994(2) 10_556
C3 H3 0.9300 .
C3 C7 1.3885(2) .
C3 C17 1.3993(2) .
C4 H4 0.9300 .
C4 C7 1.39114(12) 10_557
C4 C7 1.39120(11) .
C17 C3 1.3993(2) 10_557
C17 N2 1.2881(2) .
C8 H8 0.9300 .
C8 C29 1.33821(8) .
C8 N3 1.397(12) .
C29 H29 0.9300 .
N3 C15 1.18(3) .
C5 C9 1.384(11) .
C5 C9 1.55(5) 10_556
C5 C15 1.392(17) .
C5 C1 1.378(11) .
C9 C5 1.55(5) 10_556
C9 C9 1.392(14) 12
C9 H9 0.9300 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C1 C1 1.372(18) 12
C1 H1 0.9300 .
N2 N2 1.35389(9) 9_767
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Zn1 O2 C2 C7 180.000(1) . .
Zn1 O2 C2 O11 0.000(7) . .
Zn1 C2 C7 C3 0.000(3) . .
Zn1 C2 C7 C4 180.000(5) . .
Zn1 N1 C29 C8 165.27(4) . .
O2 Zn1 O2 C2 180.000(6) 10_556 .
O2 C2 C7 C3 0.000(5) . .
O2 C2 C7 C4 180.000(5) . .
C2 Zn1 O2 C2 180.000(6) 10_556 .
N1 Zn1 O2 C2 -66.34(7) . .
N1 Zn1 O2 C2 66.35(7) 11_755 .
C7 C3 C17 C3 0.0 . 10_557
C7 C3 C17 N2 180.0 . .
C7 C4 C7 C2 180.000(5) 10_557 .
C7 C4 C7 C3 0.0 10_557 .
O11 C2 C7 C3 180.000(6) . .
O11 C2 C7 C4 0.000(6) . .
C17 C3 C7 C2 180.000(5) . .
C17 C3 C7 C4 0.0 . .
C8 N3 C15 C5 73(6) . .
C29 N1 C29 C8 -29.915(1) 10_556 .
C29 C8 N3 C15 163.8(15) . .
N3 C8 C29 N1 33.3(4) . .
C9 C5 C9 C5 0.00(6) 10_556 10_556
C9 C5 C9 C9 124.5(15) 10_556 12
C9 C5 C15 N3 -100(5) 10_556 .
C9 C5 C15 N3 -103(5) . .
C9 C5 C1 C1 -4.4(15) 10_556 12
C9 C5 C1 C1 1.2(12) . 12
C15 C5 C9 C5 35(3) . 10_556
C15 C5 C9 C9 159.7(18) . 12
C15 C5 C1 C1 -160.1(19) . 12
C1 C5 C9 C5 -125.7(15) . 10_556
C1 C5 C9 C9 -1.2(11) . 12
C1 C5 C15 N3 60(6) . .
