Snapshot and crystallographic observations of kinetic and thermodynamic products for NO<sub>2</sub>S<sub>2</sub> macrocyclic complexes.
Park, In-Hyeok; Kang, Yunji; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Seo, Sujin; Jung, Jong Hwa; Lee, Shim Sung; IUCrJ 5 (2018) 45–53; doi:10.1107/S2052252517015081

data_1556831
_publ_section_title
;
 Snapshot and crystallographic observations of kinetic and thermodynamic
 products for NO<sub>2</sub>S<sub>2</sub> macrocyclic complexes.
;
_journal_issue                   'Pt 1'
_journal_name_full               IUCrJ
_journal_page_first              45
_journal_page_last               53
_journal_paper_doi               10.1107/S2052252517015081
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C58 H54 Cd4 I8 N2 O4 S4'
_chemical_formula_weight         2436.07
_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-2014/7
_cell_angle_alpha                75.142(11)
_cell_angle_beta                 87.056(13)
_cell_angle_gamma                86.996(13)
_cell_formula_units_Z            1
_cell_length_a                   11.660(3)
_cell_length_b                   12.147(3)
_cell_length_c                   12.585(4)
_cell_measurement_reflns_used    9132
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.38
_cell_volume                     1719.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28690
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.675
_exptl_absorpt_coefficient_mu    4.977
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0149P)^2^+1.4801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6018
_reflns_number_total             6745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yc5012.cif
_cod_data_source_block           3
_cod_database_code               1556831
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.692
_shelx_res_checksum              40540
_shelx_hkl_checksum              26004