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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/7/24/51/7245137.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_7245137
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         'C29 H18 N2 O2'
_chemical_formula_sum            'C29 H18 N2 O2'
_chemical_formula_weight         426.45
_chemical_name_systematic
;
4',4'''-(1-hydroxy-3-oxoprop-1-ene-1,3-diyl)bis([1,1'-biphenyl]-4-carbonitrile)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_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                 112.2440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9515(4)
_cell_length_b                   14.8622(5)
_cell_length_c                   13.3026(5)
_cell_measurement_reflns_used    9102
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.195
_cell_measurement_theta_min      2.295
_cell_volume                     2187.04(13)
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SIR-2014
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
A full sphere of reciprocal space was scanned by 0.5° ω steps,
collecting 6 sets of 360 frames each, at 10 s exposure, keeping the detector
at θ = 30° 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  0.0201
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25004
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.295
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 2014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6604
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0477
_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)+(0.0658P)²+0.3145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.979
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                5055
_reflns_number_total             6604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00884j3.cif
_cod_data_source_block           935
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7245137
_pub_chemical_identifier         HL
_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   0.990
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0414(2) 0.4810(2) 0.3691(2) 0.0623(7) Uani 1 1 d . . . . .
C2 C 0.1604(2) 0.4414(2) 0.4188(2) 0.0541(7) Uani 1 1 d . . . . .
C3 C 0.1801(2) 0.3551(2) 0.3919(3) 0.0622(7) Uani 1 1 d . . . . .
H1 H 0.1169 0.3221 0.3427 0.075 Uiso 1 1 calc R U . . .
C4 C 0.2939(2) 0.3176(2) 0.4380(2) 0.0586(7) Uani 1 1 d . . . . .
H2 H 0.3066 0.2590 0.4200 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3903(2) 0.36633(18) 0.5112(2) 0.0453(5) Uani 1 1 d . . . . .
C6 C 0.3679(2) 0.4524(2) 0.5376(2) 0.0591(7) Uani 1 1 d . . . . .
H3 H 0.4308 0.4855 0.5871 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2542(3) 0.4907(2) 0.4922(3) 0.0645(8) Uani 1 1 d . . . . .
H4 H 0.2409 0.5489 0.5108 0.077 Uiso 1 1 calc R U . . .
C8 C 0.51239(19) 0.32584(17) 0.5602(2) 0.0441(5) Uani 1 1 d . . . . .
C9 C 0.5283(2) 0.2339(2) 0.5740(3) 0.0658(8) Uani 1 1 d . . . . .
H5 H 0.4605 0.1969 0.5505 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6410(2) 0.19512(19) 0.6214(3) 0.0631(8) Uani 1 1 d . . . . .
H6 H 0.6481 0.1330 0.6294 0.076 Uiso 1 1 calc R U . . .
C11 C 0.74399(19) 0.24869(17) 0.6572(2) 0.0445(5) Uani 1 1 d . . . . .
C12 C 0.7296(2) 0.34091(18) 0.6433(2) 0.0506(6) Uani 1 1 d . . . . .
H7 H 0.7974 0.3779 0.6664 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6161(2) 0.37873(18) 0.5956(2) 0.0521(6) Uani 1 1 d . . . . .
H8 H 0.6089 0.4408 0.5870 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8633(2) 0.20463(17) 0.7079(2) 0.0458(5) Uani 1 1 d . . . . .
C15 C 0.9729(2) 0.25250(16) 0.7435(2) 0.0456(5) Uani 1 1 d . . . . .
H10 H 0.9728 0.3146 0.7351 0.055 Uiso 1 1 calc R U . . .
C16 C 1.0815(2) 0.20639(16) 0.7913(2) 0.0444(5) Uani 1 1 d . . . . .
C17 C 1.20184(18) 0.24976(17) 0.82829(19) 0.0425(5) Uani 1 1 d . . . . .
C18 C 1.2993(2) 0.20537(18) 0.9052(2) 0.0486(6) Uani 1 1 d . . . . .
H11 H 1.2871 0.1502 0.9324 0.058 Uiso 1 1 calc R U . . .
C19 C 1.4139(2) 0.24221(18) 0.9417(2) 0.0493(6) Uani 1 1 d . . . . .
H12 H 1.4778 0.2121 0.9939 0.059 Uiso 1 1 calc R U . . .
C20 C 1.43460(18) 0.32405(17) 0.90092(19) 0.0428(5) Uani 1 1 d . . . . .
C21 C 1.3372(2) 0.36756(18) 0.8219(2) 0.0514(6) Uani 1 1 d . . . . .
H13 H 1.3499 0.4216 0.7926 0.062 Uiso 1 1 calc R U . . .
C22 C 1.2218(2) 0.33122(18) 0.7868(2) 0.0507(6) Uani 1 1 d . . . . .
H14 H 1.1576 0.3615 0.7352 0.061 Uiso 1 1 calc R U . . .
C23 C 1.55772(18) 0.36380(17) 0.9419(2) 0.0422(5) Uani 1 1 d . . . . .
C24 C 1.6308(2) 0.3588(2) 1.0517(2) 0.0527(6) Uani 1 1 d . . . . .
H15 H 1.6030 0.3286 1.0988 0.063 Uiso 1 1 calc R U . . .
C25 C 1.7436(2) 0.39785(19) 1.0918(2) 0.0527(6) Uani 1 1 d . . . . .
H16 H 1.7907 0.3949 1.1656 0.063 Uiso 1 1 calc R U . . .
C26 C 1.7865(2) 0.44160(16) 1.0216(2) 0.0454(5) Uani 1 1 d . . . . .
C27 C 1.7164(2) 0.44573(18) 0.9118(2) 0.0513(6) Uani 1 1 d . . . . .
H17 H 1.7456 0.4744 0.8645 0.062 Uiso 1 1 calc R U . . .
C28 C 1.6027(2) 0.40705(19) 0.8727(2) 0.0512(6) Uani 1 1 d . . . . .
H18 H 1.5556 0.4101 0.7989 0.061 Uiso 1 1 calc R U . . .
C29 C 1.9030(2) 0.48595(19) 1.0639(2) 0.0504(6) Uani 1 1 d . . . . .
N1 N -0.0521(2) 0.5116(3) 0.3286(2) 0.0807(9) Uani 1 1 d . . . . .
N2 N 1.9934(2) 0.5224(2) 1.0969(2) 0.0681(7) Uani 1 1 d . . . . .
O1 O 0.86240(17) 0.11915(12) 0.7188(2) 0.0646(6) Uani 1 1 d . . . . .
H9A H 0.9319 0.1009 0.7494 0.097 Uiso 0.5 1 calc R U P . .
O2 O 1.08292(17) 0.12033(13) 0.8051(2) 0.0644(6) Uani 1 1 d . . . . .
H9B H 1.0134 0.1011 0.7815 0.097 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'
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 C1 C2 178.9(4) . . ?
C3 C2 C7 120.2(2) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 120.0(3) . . ?
C2 C3 C4 119.9(2) . . ?
C3 C4 C5 120.9(3) . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 C8 121.2(2) . . ?
C4 C5 C8 120.7(2) . . ?
C5 C6 C7 121.5(3) . . ?
C6 C7 C2 119.3(3) . . ?
C9 C8 C13 117.0(2) . . ?
C9 C8 C5 121.5(2) . . ?
C13 C8 C5 121.5(2) . . ?
C10 C9 C8 122.4(2) . . ?
C9 C10 C11 120.2(3) . . ?
C12 C11 C10 118.2(2) . . ?
C12 C11 C14 123.2(2) . . ?
C10 C11 C14 118.6(2) . . ?
C13 C12 C11 121.0(2) . . ?
C12 C13 C8 121.3(2) . . ?
O1 C14 C15 120.7(2) . . ?
O1 C14 C11 116.3(2) . . ?
C15 C14 C11 123.0(2) . . ?
C16 C15 C14 119.6(2) . . ?
O2 C16 C15 120.9(2) . . ?
O2 C16 C17 115.2(2) . . ?
C15 C16 C17 123.9(2) . . ?
C22 C17 C18 118.9(2) . . ?
C22 C17 C16 122.6(2) . . ?
C18 C17 C16 118.4(2) . . ?
C19 C18 C17 120.9(2) . . ?
C18 C19 C20 120.6(2) . . ?
C19 C20 C21 118.5(2) . . ?
C19 C20 C23 120.2(2) . . ?
C21 C20 C23 121.3(2) . . ?
C22 C21 C20 120.8(2) . . ?
C21 C22 C17 120.3(2) . . ?
C28 C23 C24 118.3(2) . . ?
C28 C23 C20 121.4(2) . . ?
C24 C23 C20 120.4(2) . . ?
C25 C24 C23 121.2(2) . . ?
C24 C25 C26 119.7(2) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 C29 119.9(2) . . ?
C25 C26 C29 119.9(2) . . ?
C28 C27 C26 119.7(2) . . ?
C27 C28 C23 121.0(2) . . ?
N2 C29 C26 178.6(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
C1 N1 1.135(4) . ?
C1 C2 1.448(4) . ?
C2 C3 1.375(4) . ?
C2 C7 1.386(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.397(3) . ?
C5 C6 1.379(4) . ?
C5 C8 1.482(3) . ?
C6 C7 1.384(4) . ?
C8 C9 1.382(4) . ?
C8 C13 1.391(3) . ?
C9 C10 1.379(4) . ?
C10 C11 1.390(3) . ?
C11 C12 1.385(4) . ?
C11 C14 1.480(3) . ?
C12 C13 1.381(3) . ?
C14 O1 1.279(3) . ?
C14 C15 1.406(3) . ?
C15 C16 1.390(3) . ?
C16 O2 1.291(3) . ?
C16 C17 1.480(3) . ?
C17 C22 1.388(4) . ?
C17 C18 1.391(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.391(4) . ?
C20 C21 1.397(3) . ?
C20 C23 1.485(3) . ?
C21 C22 1.387(3) . ?
C23 C28 1.386(4) . ?
C23 C24 1.392(3) . ?
C24 C25 1.375(4) . ?
C25 C26 1.385(4) . ?
C26 C27 1.383(3) . ?
C26 C29 1.448(3) . ?
C27 C28 1.383(3) . ?
C29 N2 1.138(3) . ?
