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#$Date: 2022-07-05 01:31:17 +0300 (Tue, 05 Jul 2022) $
#$Revision: 276548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/51/7245139.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_7245139
loop_
_publ_author_name
'Blasi, Delia'
'Quici, Silvio'
'Orlandi, Simonetta'
'Mercandelli, Pierluigi'
'Sokolov, Andrey V.'
'Alexandrov, Eugeny V.'
'Carlucci, Lucia'
_publ_section_title
;
 Design and synthesis of new luminescent coordination networks of sql
 topology showing the highest degrees of interpenetration
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00884J
_journal_year                    2022
_chemical_formula_moiety         'C58 H36 Ag1 N4 O4, N1 O3, 3(H2 O1)'
_chemical_formula_sum            'C58 H42 Ag N5 O10'
_chemical_formula_weight         1076.83
_chemical_name_systematic
'bis(μ-4',4'''-(1-hydroxy-3-oxoprop-1-ene-1,3-diyl)bis([1,1'-biphenyl]-4-carbonitrile))-silver(I) nitrate trihydrate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_Hall           '-P 2ab 2b'
_space_group_name_H-M_alt        'P b a n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.1383(10)
_cell_length_b                   27.1434(15)
_cell_length_c                   5.0213(3)
_cell_measurement_reflns_used    8509
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.331
_cell_measurement_theta_min      2.377
_cell_volume                     2335.9(2)
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SIR-2014
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
A full sphere of reciprocal space was scanned by 0.5° ω steps,
collecting 6 sets of 360 frames each, at 60 s exposure, keeping the detector
at θ = 28° and at 5.0 cm from the sample.
;
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            44310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.377
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0369
_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)+(0.0374P)²+0.7264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2137
_reflns_number_total             2919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00884j3.cif
_cod_data_source_block           1050
_cod_original_sg_symbol_H-M      'P b a n'
_cod_database_code               7245139
_pub_chemical_identifier         2
_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   0.924
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z'
'x-1/2, -y, 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
Ag1 Ag 0.2500 0.7500 0.5000 0.04590(12) Uani 1 4 d S T P . .
C1 C 0.35820(12) 0.68483(8) 0.0543(4) 0.0437(5) Uani 1 1 d . . . . .
C2 C 0.40400(11) 0.66369(8) -0.1577(4) 0.0402(5) Uani 1 1 d . . . . .
C3 C 0.38762(13) 0.61719(9) -0.2543(5) 0.0519(6) Uani 1 1 d . . . . .
H1 H 0.3452 0.5997 -0.1880 0.062 Uiso 1 1 calc R U . . .
C4 C 0.43409(13) 0.59676(8) -0.4488(4) 0.0496(6) Uani 1 1 d . . . . .
H2 H 0.4219 0.5657 -0.5146 0.060 Uiso 1 1 calc R U . . .
C5 C 0.49903(11) 0.62162(8) -0.5494(3) 0.0364(4) Uani 1 1 d . . . . .
C6 C 0.51301(12) 0.66884(8) -0.4537(4) 0.0452(5) Uani 1 1 d . . . . .
H3 H 0.5549 0.6867 -0.5210 0.054 Uiso 1 1 calc R U . . .
C7 C 0.46633(12) 0.68961(8) -0.2621(4) 0.0483(5) Uani 1 1 d . . . . .
H4 H 0.4767 0.7214 -0.2020 0.058 Uiso 1 1 calc R U . . .
C8 C 0.55150(11) 0.59826(7) -0.7484(4) 0.0353(4) Uani 1 1 d . . . . .
C9 C 0.55310(12) 0.54759(8) -0.7850(4) 0.0418(5) Uani 1 1 d . . . . .
H5 H 0.5203 0.5278 -0.6831 0.050 Uiso 1 1 calc R U . . .
C10 C 0.60184(12) 0.52579(8) -0.9679(4) 0.0415(5) Uani 1 1 d . . . . .
H6 H 0.6018 0.4917 -0.9862 0.050 Uiso 1 1 calc R U . . .
C11 C 0.65106(11) 0.55403(7) -1.1253(4) 0.0342(4) Uani 1 1 d . . . . .
C12 C 0.65071(12) 0.60483(7) -1.0903(4) 0.0411(5) Uani 1 1 d . . . . .
H7 H 0.6834 0.6245 -1.1929 0.049 Uiso 1 1 calc R U . . .
C13 C 0.60216(12) 0.62632(8) -0.9041(4) 0.0412(5) Uani 1 1 d . . . . .
H8 H 0.6033 0.6603 -0.8820 0.049 Uiso 1 1 calc R U . . .
C14 C 0.70252(10) 0.52929(7) -1.3216(4) 0.0362(4) Uani 1 1 d . . . . .
C15 C 0.7500 0.55485(10) -1.5000 0.0359(5) Uani 1 2 d S T P . .
H10 H 0.7500 0.5891 -1.5000 0.043 Uiso 1 2 calc R U P . .
N1 N 0.32300(11) 0.70211(7) 0.2224(4) 0.0509(5) Uani 1 1 d . . . . .
O1 O 0.70140(9) 0.48182(5) -1.3195(3) 0.0529(4) Uani 1 1 d . . . . .
H9 H 0.7312 0.4713 -1.4340 0.064 Uiso 0.5 1 calc R U 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'
Ag Ag -0.8971 1.1015 '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
N1 Ag1 N1 104.61(9) 2_565 . ?
N1 Ag1 N1 113.44(10) 3_566 . ?
N1 Ag1 N1 110.49(10) 4_556 . ?
N1 C1 C2 178.8(3) . . ?
C3 C2 C7 119.29(19) . . ?
C3 C2 C1 120.82(19) . . ?
C7 C2 C1 119.9(2) . . ?
C4 C3 C2 120.0(2) . . ?
C3 C4 C5 121.5(2) . . ?
C6 C5 C4 117.27(18) . . ?
C6 C5 C8 121.44(18) . . ?
C4 C5 C8 121.30(18) . . ?
C7 C6 C5 121.4(2) . . ?
C6 C7 C2 120.5(2) . . ?
C9 C8 C13 117.04(18) . . ?
C9 C8 C5 121.58(17) . . ?
C13 C8 C5 121.37(18) . . ?
C10 C9 C8 121.80(18) . . ?
C9 C10 C11 120.81(19) . . ?
C10 C11 C12 118.24(18) . . ?
C10 C11 C14 119.35(18) . . ?
C12 C11 C14 122.40(18) . . ?
C13 C12 C11 120.49(18) . . ?
C12 C13 C8 121.60(19) . . ?
O1 C14 C15 120.74(18) . . ?
O1 C14 C11 116.00(17) . . ?
C15 C14 C11 123.25(19) . . ?
C14 C15 C14 120.4(3) 4_652 . ?
C1 N1 Ag1 168.22(18) . . ?
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
Ag1 N1 2.2800(18) . ?
C1 N1 1.138(3) . ?
C1 C2 1.442(3) . ?
C2 C3 1.381(3) . ?
C2 C7 1.382(3) . ?
C3 C4 1.377(3) . ?
C4 C5 1.396(3) . ?
C5 C6 1.389(3) . ?
C5 C8 1.486(3) . ?
C6 C7 1.373(3) . ?
C8 C9 1.388(3) . ?
C8 C13 1.395(3) . ?
C9 C10 1.375(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.390(3) . ?
C11 C14 1.483(3) . ?
C12 C13 1.381(3) . ?
C14 O1 1.289(2) . ?
C14 C15 1.395(2) . ?
