#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:42:34 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/71/7057149.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_7057149
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 Co N4 O4'
_chemical_formula_weight         543.47
_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                   8.7112(7)
_cell_length_b                   14.5251(18)
_cell_length_c                   23.5166(18)
_cell_measurement_reflns_used    2260
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      23.78
_cell_measurement_theta_min      4.39
_cell_volume                     2975.6(5)
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8674
_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         25.350
_diffrn_reflns_theta_min         3.465
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66016
_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            purple
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.1377
_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)+(0.1558P)²+14.1454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3542
_refine_ls_wR_factor_ref         0.3638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2313
_reflns_number_total             2731
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8nj00494c2.cif
_cod_data_source_block           coim6
_cod_depositor_comments
'Adding full bibliography for 7057145--7057150.cif.'
_cod_database_code               7057149
_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   0.805
_shelx_estimated_absorpt_t_max   0.914
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
Co1 Co 0.5000 0.67365(10) 0.2500 0.0512(6) Uani 1 2 d S T P . .
O11 O 0.5810(7) 0.7624(4) 0.3050(2) 0.0681(17) Uani 1 1 d . U . . .
O12 O 0.6241(9) 0.6434(4) 0.3596(3) 0.084(2) Uani 1 1 d . U . . .
C11 C 0.6345(12) 0.7253(6) 0.3499(4) 0.071(2) Uani 1 1 d . U . . .
C12 C 0.7194(12) 0.7862(6) 0.3901(4) 0.076(2) Uani 1 1 d . U . . .
C13 C 0.7708(13) 0.7539(6) 0.4418(4) 0.085(3) Uani 1 1 d . U . . .
H13 H 0.7494 0.6922 0.4526 0.102 Uiso 1 1 calc R U . . .
C14 C 0.8537(14) 0.8105(6) 0.4784(5) 0.089(3) Uani 1 1 d . U . . .
H14 H 0.8858 0.7870 0.5142 0.107 Uiso 1 1 calc R U . . .
C15 C 0.8900(13) 0.8990(6) 0.4641(4) 0.085(2) Uani 1 1 d . U . . .
C16 C 0.8344(12) 0.9325(6) 0.4119(4) 0.082(3) Uani 1 1 d . U . . .
H16 H 0.8555 0.9942 0.4009 0.099 Uiso 1 1 calc R U . . .
C17 C 0.7496(12) 0.8766(6) 0.3765(4) 0.078(2) Uani 1 1 d . U . . .
H17 H 0.7110 0.9011 0.3419 0.094 Uiso 1 1 calc R U . . .
C18 C 0.9813(14) 0.9555(6) 0.5037(5) 0.090(3) Uani 1 1 d . U . . .
H18 H 1.0169 0.9264 0.5374 0.108 Uiso 1 1 calc R U . . .
N1 N 0.3555(12) 0.5756(7) 0.2792(5) 0.067(2) Uani 0.7 1 d D U P B .
C21 C 0.3261(14) 0.5492(8) 0.3296(6) 0.070(2) Uani 0.7 1 d D U P . .
H21 H 0.3703 0.5785 0.3618 0.084 Uiso 0.7 1 calc R U P A 1
C22 C 0.226(2) 0.5361(15) 0.2571(10) 0.072(3) Uani 0.4 1 d D U P B 1
H22 H 0.1931 0.5502 0.2196 0.087 Uiso 0.4 1 calc R U P B 1
C23 C 0.146(3) 0.4777(16) 0.2891(8) 0.077(3) Uani 0.4 1 d D U P B 1
H23 H 0.0546 0.4446 0.2812 0.092 Uiso 0.4 1 calc R U P B 1
C22' C 0.336(4) 0.4972(15) 0.2462(11) 0.075(3) Uani 0.3 1 d D U P B 2
H22' H 0.3703 0.4865 0.2084 0.090 Uiso 0.3 1 calc R U P B 2
C23' C 0.257(4) 0.4392(19) 0.2812(10) 0.077(3) Uani 0.3 1 d D U P B 2
H23' H 0.2229 0.3794 0.2708 0.092 Uiso 0.3 1 calc R U P B 2
N1" N 0.291(3) 0.638(2) 0.2731(10) 0.071(3) Uani 0.3 1 d D U P B 3
C21" C 0.241(3) 0.641(2) 0.3250(12) 0.075(3) Uani 0.3 1 d D U P B 3
H21" H 0.3020 0.6675 0.3544 0.090 Uiso 0.3 1 calc R U P B 3
C22" C 0.169(3) 0.603(2) 0.2434(12) 0.075(3) Uani 0.3 1 d D U P B 3
H22" H 0.1664 0.5878 0.2041 0.089 Uiso 0.3 1 calc R U P B 3
C23" C 0.053(3) 0.594(2) 0.2812(11) 0.080(3) Uani 0.3 1 d D U P B 3
H23" H -0.0503 0.5806 0.2713 0.096 Uiso 0.3 1 calc R U P B 3
N2" N 0.104(3) 0.607(2) 0.3359(10) 0.087(4) Uani 0.3 1 d D U P B 3
C24" C 0.020(4) 0.587(2) 0.3902(13) 0.104(5) Uani 0.3 1 d D U P B 3
H24A H 0.0167 0.6440 0.4132 0.125 Uiso 0.3 1 calc R U P B 3
H24B H -0.0868 0.5699 0.3808 0.125 Uiso 0.3 1 calc R U P B 3
N2 N 0.2323(12) 0.4798(7) 0.3348(5) 0.077(2) Uani 0.7 1 d D U P B .
C24 C 0.1778(18) 0.4430(9) 0.3905(6) 0.095(3) Uani 0.7 1 d D U P B .
H24C H 0.2678 0.4220 0.4126 0.114 Uiso 0.7 1 calc R U P B .
H24D H 0.1119 0.3887 0.3833 0.114 Uiso 0.7 1 calc R U P . .
C25 C 0.0883(14) 0.5118(8) 0.4260(5) 0.112(3) Uani 1 1 d D U . . .
C26 C 0.0389(17) 0.4650(6) 0.4813(5) 0.129(4) Uani 1 1 d D U . . .
H26A H -0.0327 0.4139 0.4729 0.155 Uiso 1 1 calc R U . . .
H26B H 0.1297 0.4394 0.5010 0.155 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'
Co Co 0.3494 0.9721 '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 Co1 O11 97.7(3) 3_655 . yes
O11 Co1 N1 117.6(3) . . yes
O11 Co1 N1 117.6(3) 3_655 3_655 ?
O11 Co1 N1 117.7(4) . 3_655 yes
O11 Co1 N1 117.7(4) 3_655 . ?
O11 Co1 N1" 91.4(9) . 3_655 yes
O11 Co1 N1" 91.4(9) 3_655 . ?
O11 Co1 N1" 109.0(7) . . yes
O11 Co1 N1" 109.0(7) 3_655 3_655 ?
N1 Co1 N1 90.4(7) 3_655 . yes
N1" Co1 N1 31.1(8) . . yes
N1" Co1 N1 31.1(8) 3_655 3_655 ?
N1" Co1 N1 118.8(10) . 3_655 yes
N1" Co1 N1 118.8(10) 3_655 . ?
N1" Co1 N1" 149.1(17) 3_655 . yes
C11 O11 Co1 113.7(5) . . ?
O11 C11 C12 117.1(7) . . ?
O12 C11 O11 122.8(7) . . ?
O12 C11 C12 120.0(7) . . ?
C13 C12 C11 121.2(8) . . ?
C17 C12 C11 120.9(8) . . ?
C17 C12 C13 117.9(8) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.9(8) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(8) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 117.4(8) . . ?
C14 C15 C18 119.6(8) . . ?
C16 C15 C18 123.0(8) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(8) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.7(8) . . ?
C16 C17 H17 119.2 . . ?
C15 C18 H18 117.1 . . ?
C18 C18 C15 125.7(11) 5_776 . ?
C18 C18 H18 117.1 5_776 . ?
C21 N1 Co1 130.9(8) . . ?
C21 N1 C22 93.5(13) . . ?
C21 N1 C22' 104.5(15) . . ?
C21 N1 C22" 108.0(12) . . ?
C22 N1 Co1 132.9(11) . . ?
C22' N1 Co1 117.5(12) . . ?
C22" N1 Co1 103.8(10) . . ?
N1 C21 H21 121.7 . . ?
N1 C21 C22 45.3(8) . . ?
N1 C21 N1" 33.3(9) . . ?
N1 C21 N2 116.5(12) . . ?
C22 C21 H21 159.0 . . ?
N2 C21 H21 121.7 . . ?
N2 C21 C22 73.8(9) . . ?
N2 C21 N1" 119.7(12) . . ?
N1 C22 C21 41.2(7) . . ?
N1 C22 H22 120.5 . . ?
C21 C22 H22 159.6 . . ?
C23 C22 N1 118.9(19) . . ?
C23 C22 C21 78.4(14) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 130.7 . . ?
N2 C23 C22 98.7(17) . . ?
N2 C23 H23 130.7 . . ?
N1 C22' H22' 128.4 . . ?
C23' C22' N1 103(2) . . ?
C23' C22' H22' 128.4 . . ?
C22' C23' H23' 124.5 . . ?
C22' C23' N2 111(2) . . ?
N2 C23' H23' 124.5 . . ?
C21 N1" Co1 103.2(13) . . ?
C21" N1" Co1 124.0(18) . . ?
C21" N1" C21 54.1(19) . . ?
C21" N1" C22" 104(2) . . ?
C22" N1" Co1 132.5(19) . . ?
C22" N1" C21 104(2) . . ?
N1" C21" H21" 121.0 . . ?
N1" C21" N2" 118(3) . . ?
N2" C21" H21" 121.0 . . ?
N1 C22" H22" 114.3 . . ?
N1 C22" C23" 161(2) . 3 ?
N1" C22" N1 34.3(14) . . ?
N1" C22" H22" 126.9 . . ?
N1" C22" C23" 156(3) . 3 ?
C23" C22" N1 109(2) . . ?
C23" C22" N1" 106(2) . . ?
C23" C22" H22" 71.5 3 . ?
C23" C22" H22" 126.9 . . ?
C23" C22" C23" 58(2) . 3 ?
C22" C23" C22" 121(2) . 3 ?
C22" C23" H23" 15.6 3 . ?
C22" C23" H23" 124.4 . . ?
C22" C23" N2" 111(3) . . ?
N2" C23" C22" 125(3) . 3 ?
N2" C23" H23" 124.4 . . ?
C21" N2" C23" 99(2) . . ?
C21" N2" C24" 133(3) . . ?
C23" N2" C24" 128(3) . . ?
N2" C24" H24A 108.4 . . ?
N2" C24" H24B 108.4 . . ?
H24A C24" H24B 107.5 . . ?
C25 C24" N2" 115(2) . . ?
C25 C24" H24A 108.4 . . ?
C25 C24" H24B 108.4 . . ?
C21 N2 C23 107.4(13) . . ?
C21 N2 C23' 98.3(14) . . ?
C21 N2 C24 124.0(12) . . ?
C23 N2 C24 121.9(13) . . ?
C23' N2 C24 133.2(14) . . ?
N2 C24 H24C 108.7 . . ?
N2 C24 H24D 108.7 . . ?
N2 C24 C25 114.3(10) . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 H24C 108.7 . . ?
C25 C24 H24D 108.7 . . ?
C24" C25 C24 111.9(16) . . ?
C24" C25 C26 133.5(13) . . ?
C24 C25 C26 108.7(8) . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C26 C26 C25 108.9(11) 5_566 . ?
C26 C26 H26A 109.9 5_566 . ?
C26 C26 H26B 109.9 5_566 . ?
H26A C26 H26B 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
Co1 O11 1.958(5) . yes
Co1 O11 1.958(5) 3_655 ?
Co1 N1 2.021(10) . yes
Co1 N1 2.021(10) 3_655 ?
Co1 N1" 1.97(2) . yes
Co1 N1" 1.97(2) 3_655 ?
O11 C11 1.273(9) . ?
O12 C11 1.216(10) . ?
C11 C12 1.491(11) . ?
C12 C13 1.378(11) . ?
C12 C17 1.377(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(12) . ?
C15 C16 1.407(12) . ?
C15 C18 1.474(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(11) . ?
C17 H17 0.9500 . ?
C18 C18 1.345(18) 5_776 ?
C18 H18 0.9500 . ?
N1 C21 1.271(13) . ?
N1 C22 1.371(16) . ?
N1 C22' 1.388(18) . ?
N1 C22" 1.87(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.93(2) . ?
C21 N1" 1.87(3) . ?
C21 N2 1.303(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.327(17) . ?
C23 H23 0.9500 . ?
C23 N2 1.312(17) . ?
C22' H22' 0.9500 . ?
C22' C23' 1.366(19) . ?
C23' H23' 0.9500 . ?
C23' N2 1.407(18) . ?
N1" C21" 1.298(19) . ?
N1" C22" 1.371(19) . ?
C21" H21" 0.9500 . ?
C21" N2" 1.321(18) . ?
C22" H22" 0.9500 . ?
C22" C23" 1.353(19) . ?
C22" C23" 2.02(4) 3 ?
C23" C22" 2.02(4) 3 ?
C23" H23" 0.9500 . ?
C23" N2" 1.372(19) . ?
N2" C24" 1.501(10) . ?
C24" H24A 0.9900 . ?
C24" H24B 0.9900 . ?
C24" C25 1.499(10) . ?
N2 C24 1.492(9) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.518(9) . ?
C25 C26 1.529(9) . ?
C26 C26 1.504(10) 5_566 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
