Structural versatility of the quasi-aromatic Möbius type zinc(ii)-pseudohalide complexes – experimental and theoretical investigations
Mitoraj, Mariusz P.; Afkhami, Farhad Akbari; Mahmoudi, Ghodrat; Khandar, Ali Akbar; Gurbanov, Atash V.; Zubkov, Fedor I.; Waterman, Rory; Babashkina, Maria G.; Szczepanik, Dariusz W.; Jena, Himanshu S.; Safin, Damir A.; RSC Advances 9 (2019) 23764–; doi:10.1039/C9RA05276C

data_7233286
_publ_section_title
;
 Structural versatility of the quasi-aromatic M\"obius type
 zinc(ii)-pseudohalide complexes -- experimental and theoretical
 investigations
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              23764
_journal_paper_doi               10.1039/C9RA05276C
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C40 H28 N8 S2 Zn'
_chemical_formula_sum            'C40 H28 N8 S2 Zn'
_chemical_formula_weight         750.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-05 deposited with the CCDC.    2019-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.2250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8146(10)
_cell_length_b                   20.5355(17)
_cell_length_c                   13.4451(11)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.01
_cell_volume                     3501.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5447
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.940
_diffrn_reflns_theta_max         23.940
_diffrn_reflns_theta_min         1.824
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.8348
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0216P)^2^+2.2514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4585
_reflns_number_total             5447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra05276c2.cif
_cod_data_source_block           shelx
_cod_database_code               7233286
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.898
_shelx_res_checksum              86527