Efficient charge transport <i>via</i> limited π-π interactions between naphthyl carbon atoms in a metal-organic framework.
Yan, Yong; Li, Zhen-Yu; Krautscheid, Harald; Zhang, Ning-Ning; Chemical communications (Cambridge, England) 60 (2024) 14862–14865; doi:10.1039/d4cc04738a

data_7133989
_publ_section_title
;
 Efficient charge transport <i>via</i> limited &#x3c0;-&#x3c0;
 interactions between naphthyl carbon atoms in a metal-organic framework.
;
_journal_issue                   99
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14862
_journal_page_last               14865
_journal_paper_doi               10.1039/d4cc04738a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C14 H4 Cd N2 O6'
_chemical_formula_sum            'C14 H4 Cd N2 O6'
_chemical_formula_weight         408.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2l0hdj
_audit_creation_date             2024-09-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-13 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.868(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5322(9)
_cell_length_b                   9.4140(3)
_cell_length_c                   7.3067(3)
_cell_measurement_reflns_used    8560
_cell_measurement_temperature    180
_cell_measurement_theta_max      70.49
_cell_measurement_theta_min      4.11
_cell_volume                     1480.93(10)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
 2197 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6916
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.557
_diffrn_reflns_theta_min         4.107
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    12.136
_exptl_absorpt_correction_T_max  0.4445
_exptl_absorpt_correction_T_min  0.1134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0496P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0678
_reflns_d_resolution_high        0.818
_reflns_d_resolution_low         10.765
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              24
_reflns_limit_h_min              -26
_reflns_limit_k_max              10
_reflns_limit_k_min              -11
_reflns_limit_l_max              2
_reflns_limit_l_min              -8
_reflns_number_gt                1269
_reflns_number_total             1382
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            d4cc04738a2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments          'Adding full bibliography for 7133989.cif.'
_cod_database_code               7133989
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.511
_shelx_estimated_absorpt_t_min   0.175
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              45117
_shelx_hkl_checksum              67490
_shelx_fab_checksum              84400
_platon_squeeze_special_details
;
A solvent mask was calculated and 98 electrons were 
found in a volume of 324\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.6 [C3H7NO] per formula unit 
which account for 96 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'