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#$Date: 2025-01-06 12:20:31 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133989.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_7133989
loop_
_publ_author_name
'Yan, Yong'
'Li, Zhen-Yu'
'Krautscheid, Harald'
'Zhang, Ning-Ning'
_publ_section_title
;
 Efficient charge transport via limited π-π
 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, ω 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/[σ²(Fo²)+(0.0496P)²] where P=(Fo²+2Fc²)/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_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_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
_platon_squeeze_special_details
;
A solvent mask was calculated and 98 electrons were 
found in a volume of 324Å³ 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'
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'
'-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
Cd1 Cd 0.5000 0.46762(3) 0.2500 0.02470(13) Uani 1 2 d S T P . .
O2 O 0.46837(9) 0.6263(2) 0.4706(3) 0.0290(5) Uani 1 1 d . . . . .
O3 O 0.42246(10) 0.7243(3) 0.7737(3) 0.0381(6) Uani 1 1 d . . . . .
O1 O 0.39427(11) 0.5779(3) 0.1890(3) 0.0370(5) Uani 1 1 d . . . . .
N1 N 0.40790(11) 0.6654(3) 0.4755(4) 0.0287(6) Uani 1 1 d . . . . .
C6 C 0.19535(14) 0.8309(4) 0.6651(5) 0.0308(7) Uani 1 1 d . . . . .
C2 C 0.38711(14) 0.7182(4) 0.6409(5) 0.0313(7) Uani 1 1 d . . . . .
C4 C 0.29831(15) 0.8267(4) 0.8011(5) 0.0397(8) Uani 1 1 d . . . . .
H4 H 0.3254 0.8476 0.9013 0.048 Uiso 1 1 calc R U . . .
C7 C 0.28193(13) 0.7331(4) 0.4951(4) 0.0291(7) Uani 1 1 d . . . . .
C1 C 0.37164(14) 0.6338(4) 0.3234(4) 0.0297(7) Uani 1 1 d . . . . .
C5 C 0.23515(16) 0.8618(4) 0.8095(5) 0.0401(8) Uani 1 1 d . . . . .
H5 H 0.2196 0.9072 0.9155 0.048 Uiso 1 1 calc R U . . .
C3 C 0.32107(14) 0.7615(4) 0.6463(5) 0.0319(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 8 0 0.0130
6 -3 10 0.0320
6 -5 0 0.0260
-9 6 -5 0.0580
10 2 3 0.0130
-9 -2 0 0.0290
-8 -1 -4 0.0760
18 4 1 0.0110
10 -9 -5 0.0540
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
O2 Cd1 O2 99.31(11) . 2_655 ?
O2 Cd1 O2 140.92(9) 2_655 5_666 ?
O2 Cd1 O2 73.61(9) . 5_666 ?
O2 Cd1 O2 140.92(9) . 6_565 ?
O2 Cd1 O2 73.61(9) 2_655 6_565 ?
O2 Cd1 O2 135.13(12) 6_565 5_666 ?
O2 Cd1 O3 65.94(8) 5_666 5_666 ?
O2 Cd1 O3 102.58(8) 2_655 5_666 ?
O2 Cd1 O3 81.31(8) 5_666 6_565 ?
O2 Cd1 O3 136.89(8) 2_655 6_565 ?
O2 Cd1 O3 81.31(8) 6_565 5_666 ?
O2 Cd1 O3 65.94(8) 6_565 6_565 ?
O2 Cd1 O3 102.58(8) . 6_565 ?
O2 Cd1 O3 136.89(8) . 5_666 ?
O2 Cd1 O1 83.44(8) . 2_655 ?
O2 Cd1 O1 65.41(8) . . ?
O2 Cd1 O1 75.55(8) 6_565 . ?
O2 Cd1 O1 65.41(8) 2_655 2_655 ?
O2 Cd1 O1 83.44(8) 2_655 . ?
O2 Cd1 O1 124.21(7) 6_565 2_655 ?
O2 Cd1 O1 124.21(7) 5_666 . ?
O2 Cd1 O1 75.55(8) 5_666 2_655 ?
O3 Cd1 O3 85.88(12) 6_565 5_666 ?
O3 Cd1 O1 72.88(9) 5_666 2_655 ?
O3 Cd1 O1 153.39(9) 6_565 2_655 ?
O3 Cd1 O1 72.88(9) 6_565 . ?
O3 Cd1 O1 153.39(9) 5_666 . ?
O1 Cd1 O1 131.64(13) 2_655 . ?
Cd1 O2 Cd1 106.39(9) . 5_666 ?
N1 O2 Cd1 110.50(16) . 5_666 ?
N1 O2 Cd1 119.22(18) . . ?
C2 O3 Cd1 108.8(2) . 5_666 ?
C1 O1 Cd1 113.8(2) . . ?
O2 N1 C2 116.3(2) . . ?
O2 N1 C1 116.9(2) . . ?
C1 N1 C2 126.3(3) . . ?
C7 C6 C1 119.5(3) 7_566 7_566 ?
C5 C6 C7 120.3(3) . 7_566 ?
C5 C6 C1 120.2(3) . 7_566 ?
O3 C2 N1 120.1(3) . . ?
O3 C2 C3 123.4(3) . . ?
N1 C2 C3 116.4(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C6 C7 C7 119.2(4) 7_566 7_566 ?
C3 C7 C6 121.5(3) . 7_566 ?
C3 C7 C7 119.3(4) . 7_566 ?
O1 C1 N1 120.8(3) . . ?
O1 C1 C6 122.8(3) . 7_566 ?
N1 C1 C6 116.4(3) . 7_566 ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 C7 120.8(3) . . ?
C7 C3 C2 119.4(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
Cd1 O2 2.308(2) . ?
Cd1 O2 2.318(2) 6_565 ?
Cd1 O2 2.308(2) 2_655 ?
Cd1 O2 2.318(2) 5_666 ?
Cd1 O3 2.468(2) 6_565 ?
Cd1 O3 2.468(2) 5_666 ?
Cd1 O1 2.536(2) . ?
Cd1 O1 2.536(2) 2_655 ?
O2 Cd1 2.318(2) 5_666 ?
O2 N1 1.354(3) . ?
O3 Cd1 2.468(2) 5_666 ?
O3 C2 1.225(4) . ?
O1 C1 1.222(4) . ?
N1 C2 1.388(4) . ?
N1 C1 1.380(4) . ?
C6 C7 1.411(5) 7_566 ?
C6 C1 1.484(4) 7_566 ?
C6 C5 1.380(5) . ?
C2 C3 1.481(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(5) . ?
C4 C3 1.383(5) . ?
C7 C6 1.411(5) 7_566 ?
C7 C7 1.414(6) 7_566 ?
C7 C3 1.405(5) . ?
C1 C6 1.484(4) 7_566 ?
C5 H5 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O2 N1 C2 158.2(2) . . . . ?
Cd1 O2 N1 C2 34.5(3) 5_666 . . . ?
Cd1 O2 N1 C1 -14.6(3) . . . . ?
Cd1 O2 N1 C1 -138.3(2) 5_666 . . . ?
Cd1 O3 C2 N1 -29.4(4) 5_666 . . . ?
Cd1 O3 C2 C3 149.0(3) 5_666 . . . ?
Cd1 O1 C1 N1 16.2(4) . . . . ?
Cd1 O1 C1 C6 -162.7(3) . . . 7_566 ?
O2 N1 C2 O3 -1.7(5) . . . . ?
O2 N1 C2 C3 179.7(3) . . . . ?
O2 N1 C1 O1 -2.6(5) . . . . ?
O2 N1 C1 C6 176.4(3) . . . 7_566 ?
O3 C2 C3 C4 7.2(6) . . . . ?
O3 C2 C3 C7 -171.4(3) . . . . ?
N1 C2 C3 C4 -174.3(3) . . . . ?
N1 C2 C3 C7 7.0(5) . . . . ?
C6 C7 C3 C2 -2.6(5) 7_566 . . . ?
C6 C7 C3 C4 178.8(3) 7_566 . . . ?
C2 N1 C1 O1 -174.6(3) . . . . ?
C2 N1 C1 C6 4.4(5) . . . 7_566 ?
C7 C6 C5 C4 -1.7(6) 7_566 . . . ?
C7 C7 C3 C2 176.2(4) 7_566 . . . ?
C7 C7 C3 C4 -2.4(6) 7_566 . . . ?
C1 N1 C2 O3 170.3(3) . . . . ?
C1 N1 C2 C3 -8.2(5) . . . . ?
C1 C6 C5 C4 179.0(4) 7_566 . . . ?
C5 C4 C3 C2 -177.0(4) . . . . ?
C5 C4 C3 C7 1.6(6) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.379 165.7 49.4 '0.5 DMF'
2 0.500 0.000 -0.676 165.7 49.4 '0.5 DMF'
