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_7233288
_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         'C38 H28 N9 Zn, C H4 Cl3 O Zn, 3(C H4 O)'
_chemical_formula_sum            'C42 H44 Cl3 N9 O4 Zn2'
_chemical_formula_weight         975.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_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                68.045(3)
_cell_angle_beta                 83.861(3)
_cell_angle_gamma                78.264(3)
_cell_formula_units_Z            2
_cell_length_a                   11.836(4)
_cell_length_b                   14.385(4)
_cell_length_c                   14.807(4)
_cell_measurement_reflns_used    917
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      1.78
_cell_volume                     2288.0(12)
_computing_cell_refinement       'Bruker SAINT  (Bruker, 2007)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT  (Bruker, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0529
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.990
_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       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15639
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        21.807
_diffrn_reflns_theta_max         21.807
_diffrn_reflns_theta_min         1.484
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.7857
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.199
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+7.3026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4305
_reflns_number_total             5424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra05276c2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_cell_volume        2287.9(12)
_cod_database_code               7233288
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.786
_shelx_res_checksum              2098