#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:42:34 +0100 (dom 17 de nov de 2019) $
#$Revision: 230233 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/71/7057147.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_7057147
loop_
_publ_author_name
'Barsukova, Marina O.'
'Sapchenko, Sergey A.'
'Kovalenko, Konstantin A.'
'Samsonenko, Denis G.'
'Potapov, Andrei S.'
'Dybtsev, Danil N.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Exploring the multifunctionality in metal--organic framework materials:
 how do the stilbenedicarboxylate and imidazolyl ligands tune the
 characteristics of coordination polymers?
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6408
_journal_paper_doi               10.1039/C8NJ00494C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C28 H28 N4 O4 Zn'
_chemical_formula_weight         549.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6880(4)
_cell_length_b                   14.6001(6)
_cell_length_c                   23.4501(11)
_cell_measurement_reflns_used    2535
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      4.02
_cell_volume                     2974.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7843
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.475
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0805
_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)+(0.1317P)²+8.2634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2037
_reflns_number_total             2724
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8nj00494c2.cif
_cod_data_source_block           bmo-zn6
_cod_depositor_comments
'Adding full bibliography for 7057145--7057150.cif.'
_cod_database_code               7057147
_shelx_shelxl_version_number     2014/7
_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   0.794
_shelx_estimated_absorpt_t_max   0.934
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-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 0.5000 0.32595(6) 0.7500 0.0457(4) Uani 1 2 d S T P . .
O11 O 0.5817(5) 0.2395(2) 0.69417(16) 0.0601(12) Uani 1 1 d . . . . .
O12 O 0.6230(6) 0.3572(3) 0.63709(19) 0.0717(13) Uani 1 1 d . . . . .
C11 C 0.6354(7) 0.2759(4) 0.6487(2) 0.0540(14) Uani 1 1 d . . . . .
C12 C 0.7210(7) 0.2144(4) 0.6093(3) 0.0579(16) Uani 1 1 d . . . . .
C13 C 0.7489(8) 0.1241(4) 0.6229(3) 0.0617(17) Uani 1 1 d . . . . .
H13 H 0.7088 0.0997 0.6574 0.074 Uiso 1 1 calc R U . . .
C14 C 0.8336(8) 0.0683(4) 0.5873(3) 0.0654(18) Uani 1 1 d . . . . .
H14 H 0.8530 0.0068 0.5984 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8919(8) 0.1004(4) 0.5353(3) 0.0597(16) Uani 1 1 d . . . . .
C16 C 0.8589(9) 0.1903(4) 0.5216(3) 0.073(2) Uani 1 1 d . . . . .
H16 H 0.8952 0.2146 0.4865 0.088 Uiso 1 1 calc R U . . .
C17 C 0.7747(9) 0.2459(4) 0.5575(3) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.7532 0.3071 0.5463 0.089 Uiso 1 1 calc R U . . .
C18 C 0.9831(7) 0.0442(4) 0.4964(3) 0.0639(18) Uani 1 1 d . . . . .
H18 H 1.0216 0.0730 0.4630 0.077 Uiso 1 1 calc R U . . .
N1 N 0.6647(19) 0.4177(15) 0.7807(9) 0.067(2) Uani 0.4 1 d D U P A 1
C1 C 0.659(2) 0.4529(12) 0.8329(10) 0.067(2) Uani 0.4 1 d D U P A 1
H1 H 0.5926 0.4349 0.8630 0.080 Uiso 0.4 1 calc R U P A 1
C2 C 0.778(2) 0.4632(12) 0.7526(7) 0.073(2) Uani 0.4 1 d D U P A 1
H2 H 0.8028 0.4550 0.7135 0.087 Uiso 0.4 1 calc R U P A 1
C3 C 0.851(2) 0.5217(12) 0.7881(7) 0.079(3) Uani 0.4 1 d D U P A 1
H3 H 0.9415 0.5567 0.7813 0.095 Uiso 0.4 1 calc R U P A 1
N1' N 0.627(2) 0.4253(14) 0.7769(9) 0.066(2) Uani 0.4 1 d D U P A 2
C1' C 0.683(2) 0.4435(12) 0.8276(10) 0.068(2) Uani 0.4 1 d D U P A 2
H1' H 0.6649 0.4033 0.8587 0.082 Uiso 0.4 1 calc R U P A 2
C2' C 0.669(2) 0.4998(12) 0.7445(7) 0.079(3) Uani 0.4 1 d D U P A 2
H2' H 0.6439 0.5098 0.7055 0.094 Uiso 0.4 1 calc R U P A 2
C3' C 0.752(2) 0.5567(12) 0.7786(7) 0.082(3) Uani 0.4 1 d D U P A 2
H3' H 0.7956 0.6134 0.7669 0.099 Uiso 0.4 1 calc R U P A 2
N1" N 0.709(3) 0.358(2) 0.7755(10) 0.067(3) Uani 0.2 1 d D U P A 3
C1" C 0.752(3) 0.367(2) 0.8284(11) 0.068(3) Uani 0.2 1 d D U P A 3
H1" H 0.6817 0.3573 0.8590 0.082 Uiso 0.2 1 calc R U P A 3
C2" C 0.833(3) 0.391(3) 0.7448(12) 0.072(3) Uani 0.2 1 d D U P A 3
H2" H 0.8395 0.3976 0.7046 0.086 Uiso 0.2 1 calc R U P A 3
C3" C 0.944(4) 0.411(3) 0.7833(11) 0.077(3) Uani 0.2 1 d D U P A 3
H3" H 1.0412 0.4369 0.7742 0.092 Uiso 0.2 1 calc R U P A 3
C4" C 0.985(3) 0.414(2) 0.8901(13) 0.086(6) Uani 0.2 1 d D U P A 3
H4"1 H 0.9965 0.3586 0.9142 0.103 Uiso 0.2 1 calc R U P A 3
H4"2 H 1.0891 0.4340 0.8787 0.103 Uiso 0.2 1 calc R U P A 3
N2" N 0.896(3) 0.388(2) 0.8375(10) 0.075(4) Uani 0.2 1 d D U P A 3
N2 N 0.7655(9) 0.5183(5) 0.8346(3) 0.0790(17) Uani 0.8 1 d D U P . .
C4 C 0.8238(12) 0.5596(6) 0.8882(4) 0.089(3) Uani 0.8 1 d D U P A .
H4A H 0.7362 0.5841 0.9104 0.107 Uiso 0.8 1 calc R U P . .
H4B H 0.8932 0.6113 0.8789 0.107 Uiso 0.8 1 calc R U P . .
C5 C 0.9131(11) 0.4876(6) 0.9251(4) 0.107(3) Uani 1 1 d D . . . .
C6 C 0.9578(12) 0.5337(5) 0.9818(4) 0.127(4) Uani 1 1 d D . . . .
H6A H 1.0240 0.5875 0.9742 0.152 Uiso 1 1 calc R U . . .
H6B H 0.8641 0.5550 1.0018 0.152 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 0.0033 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
_geom_angle_publ_flag
O11 Zn1 O11 99.4(2) . 3_656 yes
O11 Zn1 N1 113.4(6) . . yes
O11 Zn1 N1 113.4(6) 3_656 3_656 ?
O11 Zn1 N1 115.6(5) . 3_656 yes
O11 Zn1 N1 115.6(5) 3_656 . ?
O11 Zn1 N1" 91.4(9) . . yes
O11 Zn1 N1" 91.4(9) 3_656 3_656 ?
O11 Zn1 N1" 106.7(8) . 3_656 yes
O11 Zn1 N1" 106.7(8) 3_656 . ?
N1 Zn1 N1 100.2(11) . 3_656 yes
N1' Zn1 O11 118.4(6) . 3_656 yes
N1' Zn1 O11 118.4(6) 3_656 . ?
N1' Zn1 O11 119.9(6) . . yes
N1' Zn1 O11 119.9(6) 3_656 3_656 ?
N1' Zn1 N1' 82.3(11) 3_656 . yes
N1" Zn1 N1" 152.2(19) 3_656 . yes
C11 O11 Zn1 115.0(3) . . ?
O11 C11 C12 116.6(4) . . ?
O12 C11 O11 123.8(5) . . ?
O12 C11 C12 119.5(5) . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 C17 117.5(5) . . ?
C17 C12 C11 120.9(5) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(5) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C18 123.5(5) . . ?
C16 C15 C14 116.3(5) . . ?
C16 C15 C18 120.2(5) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 H16 119.1 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.4(5) . . ?
C16 C17 H17 119.3 . . ?
C15 C18 H18 117.1 . . ?
C18 C18 C15 125.7(7) 5_756 . ?
C18 C18 H18 117.1 5_756 . ?
C1 N1 Zn1 122.8(13) . . ?
C1 N1 C2 106.5(19) . . ?
C2 N1 Zn1 130.0(15) . . ?
N1 C1 H1 126.9 . . ?
N1 C1 N2 106.3(18) . . ?
N2 C1 H1 126.9 . . ?
N1 C2 H2 124.7 . . ?
C3 C2 N1 110.5(16) . . ?
C3 C2 H2 124.7 . . ?
C2 C3 H3 128.6 . . ?
N2 C3 C2 102.7(13) . . ?
N2 C3 H3 128.6 . . ?
C1' N1' Zn1 131.4(14) . . ?
C1' N1' C2' 104.0(19) . . ?
C2' N1' Zn1 124.4(14) . . ?
N1' C1' H1' 120.5 . . ?
N1' C1' N2 119(2) . . ?
N2 C1' H1' 120.5 . . ?
N1' C2' H2' 126.3 . . ?
C3' C2' N1' 107.4(16) . . ?
C3' C2' H2' 126.3 . . ?
C2' C3' H3' 125.0 . . ?
C2' C3' N2 110.0(13) . . ?
N2 C3' H3' 125.0 . . ?
C1" N1" Zn1 125.2(19) . . ?
C1" N1" C2" 104(2) . . ?
C2" N1" Zn1 130.2(19) . . ?
N1" C1" H1" 121.6 . . ?
N1" C1" N2" 117(3) . . ?
N2" C1" H1" 121.6 . . ?
N1" C2" H2" 126.7 . . ?
C3" C2" N1" 107(3) . . ?
C3" C2" H2" 126.7 . . ?
C2" C3" C3" 79(2) . 3_756 ?
C2" C3" H3" 124.8 . . ?
C2" C3" N2" 110(3) . . ?
C3" C3" H3" 48.7 3_756 . ?
N2" C3" C3" 161(3) . 3_756 ?
N2" C3" H3" 124.8 . . ?
H4"1 C4" H4"2 107.5 . . ?
N2" C4" H4"1 108.6 . . ?
N2" C4" H4"2 108.6 . . ?
C5 C4" H4"1 108.6 . . ?
C5 C4" H4"2 108.6 . . ?
C5 C4" N2" 115(2) . . ?
C1" N2" C3" 101(2) . . ?
C1" N2" C4" 133(3) . . ?
C3" N2" C4" 123(3) . . ?
C1 N2 C4 123.7(12) . . ?
C3 N2 C1 113.2(13) . . ?
C3 N2 C4 119.5(10) . . ?
C1' N2 C3' 99.6(14) . . ?
C1' N2 C4 128.9(13) . . ?
C3' N2 C4 130.2(9) . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
N2 C4 C5 111.4(7) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4" C5 C4 112.7(15) . . ?
C4" C5 C6 133.3(12) . . ?
C6 C5 C4 108.0(6) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C6 C6 C5 109.2(9) 5_767 . ?
C6 C6 H6A 109.8 5_767 . ?
C6 C6 H6B 109.8 5_767 . ?
H6A C6 H6B 108.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O11 1.952(4) . yes
Zn1 O11 1.952(4) 3_656 ?
Zn1 N1 2.09(2) . yes
Zn1 N1 2.09(2) 3_656 ?
Zn1 N1' 1.93(2) . yes
Zn1 N1' 1.93(2) 3_656 ?
Zn1 N1" 1.97(2) . yes
Zn1 N1" 1.97(2) 3_656 ?
O11 C11 1.280(6) . ?
O12 C11 1.223(6) . ?
C11 C12 1.487(8) . ?
C12 C13 1.378(8) . ?
C12 C17 1.381(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.403(7) . ?
C15 C16 1.382(8) . ?
C15 C18 1.460(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(8) . ?
C17 H17 0.9500 . ?
C18 C18 1.333(12) 5_756 ?
C18 H18 0.9500 . ?
N1 C1 1.327(17) . ?
N1 C2 1.360(17) . ?
C1 H1 0.9500 . ?
C1 N2 1.330(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(16) . ?
C3 H3 0.9500 . ?
C3 N2 1.320(14) . ?
N1' C1' 1.314(17) . ?
N1' C2' 1.376(17) . ?
C1' H1' 0.9500 . ?
C1' N2 1.315(16) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.363(16) . ?
C3' H3' 0.9500 . ?
C3' N2 1.433(15) . ?
N1" C1" 1.301(19) . ?
N1" C2" 1.382(19) . ?
C1" H1" 0.9500 . ?
C1" N2" 1.314(19) . ?
C2" H2" 0.9500 . ?
C2" C3" 1.352(19) . ?
C3" C3" 1.84(6) 3_756 ?
C3" H3" 0.9500 . ?
C3" N2" 1.376(19) . ?
C4" H4"1 0.9900 . ?
C4" H4"2 0.9900 . ?
C4" N2" 1.502(19) . ?
C4" C5 1.489(19) . ?
N2 C4 1.483(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.568(11) . ?
C5 C6 1.539(8) . ?
C6 C6 1.495(9) 5_767 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
