Supramolecular recognition of benzene homologues in a 2D coordination polymer through variable inter-layer π‒π interaction
Gu, Yun-Feng; Liu, Xiao-Ting; Zhang, Ying; Zhang, Shu-Ming; Chang, Ze; Bu, Xian-He; CrystEngComm 20 (2018) 3313–; doi:10.1039/C8CE00505B

data_7230689
_publ_section_title
;
 Supramolecular recognition of benzene homologues in a 2D coordination
 polymer through variable inter-layer \p--\p interaction
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3313
_journal_paper_doi               10.1039/C8CE00505B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C42 H28 Cd2 N6 O11'
_chemical_formula_weight         1017.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-31 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.9780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.11530(10)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0150
_cell_measurement_theta_min      4.3860
_cell_volume                     4849.23(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28188
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.317
_diffrn_reflns_theta_min         3.559
_exptl_absorpt_coefficient_mu    7.521
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.406
_exptl_transmission_factor_min   0.278
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0003P)^2^+10.4381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8899
_reflns_number_total             9618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00505b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7230687--7230689.cif.'
_cod_database_code               7230689
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              67171
_shelx_fab_checksum              4155