Quasi-aromatic Möbius chelates of Cadmium(II) nitrite and/or nitrate.
Mahmoudi, Ghodrat; Alizadeh, Vali; Castineiras, Alfonso; Akbari Afkhami, Farhad; Mitoraj, Mariusz Paweł; Szczepanik, Dariusz; Konyaeva, Irina A.; Robeyns, Koen; Safin, Damir; CrystEngComm  (2022) –; doi:10.1039/D2CE00046F

data_7244525
_publ_section_title
;
 Quasi-aromatic M\"obius chelates of Cadmium(II) nitrite and/or nitrate.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00046F
_journal_year                    2022
_chemical_formula_moiety         'C26 H20 Cd N8 O6, C H4 O'
_chemical_formula_sum            'C27 H24 Cd N8 O7'
_chemical_formula_weight         684.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-13 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                110.92(3)
_cell_angle_beta                 103.93(3)
_cell_angle_gamma                80.74(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9313(18)
_cell_length_b                   11.627(2)
_cell_length_c                   15.232(3)
_cell_measurement_reflns_used    7217
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.6564
_cell_measurement_theta_min      3.1666
_cell_volume                     1429.1(6)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9776
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.818
_diffrn_reflns_theta_min         3.169
_exptl_absorpt_coefficient_mu    6.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       rod
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.4609
_exptl_crystal_size_mid          0.1701
_exptl_crystal_size_min          0.0740
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.8798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5461
_reflns_number_total             5605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00046f2.cif
_cod_data_source_block           shelxl_transf
_cod_database_code               7244525
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              39370
_shelx_hkl_checksum              19612