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_7233287
_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         '2(C29 H24 N7 S Zn), C4 N4 S4 Zn, C O'
_chemical_formula_sum            'C63 H48 N18 O S6 Zn3'
_chemical_formula_weight         1461.66
_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   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                65.795(2)
_cell_angle_beta                 71.872(2)
_cell_angle_gamma                77.010(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3235(9)
_cell_length_b                   15.6906(10)
_cell_length_c                   18.6880(13)
_cell_measurement_reflns_used    1289
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      1.56
_cell_volume                     3365.1(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45317
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.831
_diffrn_reflns_theta_min         1.233
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.9284
_exptl_absorpt_correction_T_min  0.8178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       prism
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.061
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         15733
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0891P)^2^+0.7060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9416
_reflns_number_total             15733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra05276c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7233287
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              50655