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_7244527
_publ_section_title
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 Quasi-aromatic M\"obius chelates of Cadmium(II) nitrite and/or nitrate.
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00046F
_journal_year                    2022
_chemical_formula_sum            'C27 H24 Cd N8 O5.43'
_chemical_formula_weight         659.87
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
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2021-11-13 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
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_cell_angle_alpha                112.627(6)
_cell_angle_beta                 97.244(6)
_cell_angle_gamma                99.811(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0978(11)
_cell_length_b                   11.7836(14)
_cell_length_c                   15.1083(19)
_cell_measurement_reflns_used    9207
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.1023
_cell_measurement_theta_min      2.3240
_cell_volume                     1440.1(3)
_computing_cell_refinement       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_data_collection       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_data_reduction        'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
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'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Shelrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55718
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.800
_diffrn_reflns_theta_min         1.886
_diffrn_source                   'fine focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             667
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+0.2218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6613
_reflns_number_total             8165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00046f2.cif
_cod_data_source_block           FA08_0m_a
_cod_depositor_comments
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The following automatic conversions were performed:

data name '__cell_measurement_reflns_used' was replaced with
'_cell_measurement_reflns_used'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 
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_cod_database_code               7244527
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              68446
_shelx_hkl_checksum              53369