Design and synthesis of new luminescent coordination networks of sql topology showing the highest degrees of interpenetration
Blasi, Delia; Quici, Silvio; Orlandi, Simonetta; Mercandelli, Pierluigi; Sokolov, Andrey V.; Alexandrov, Eugeny V.; Carlucci, Lucia; CrystEngComm  (2022) –; doi:10.1039/D2CE00884J

data_7245137
_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\% \w steps,
collecting 6 sets of 360 frames each, at 10 s exposure, keeping the detector
at \q = 30\% and at 5.0 cm from the sample.
;
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       '\w 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/[\s^2^(Fo^2^)+(0.0658P)^2^+0.3145P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              5731