(5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-ido-κN 1)(1,4,8,11-tetraazacyclotetradecane-κ4 N)zinc(II) perchlorate
Ichimaru, Yoshimi; Kato, Koichi; Jin, Wanchun; Kurihara, Masaaki; Kurosaki, Hiromasa; IUCrData 9 (2024) x240431–; doi:10.1107/S2414314624004310

data_1571679
_publ_section_title
;
 (5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-ido-\kN
 1)(1,4,8,11-tetraazacyclotetradecane-\k4 N)zinc(II) perchlorate
;
_journal_coeditor_code           BT4149
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x240431
_journal_paper_doi               10.1107/S2414314624004310
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Zn (C4 H2 F N2 O2) (C10 H24 N4)] Cl O4'
_chemical_formula_moiety         'C14 H26 F N6 O2 Zn +, Cl O4 -'
_chemical_formula_sum            'C14 H26 Cl F N6 O6 Zn'
_chemical_formula_weight         494.23
_chemical_name_systematic
'(5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-ido-\k<i>N</i>^1^)(1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>)zinc(II) perchlorate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.599(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8065(2)
_cell_length_b                   12.5029(3)
_cell_length_c                   16.1592(3)
_cell_measurement_reflns_used    13648
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.0640
_cell_measurement_theta_min      2.7370
_cell_volume                     1971.82(7)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Rigaku HyPix-3000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17193
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.191
_diffrn_reflns_theta_min         4.479
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.907
_exptl_crystal_size_mid          0.641
_exptl_crystal_size_min          0.551
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0635
_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^)+(0.1099P)^2^+4.5604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                3489
_reflns_number_total             3587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4149.cif
_cod_data_source_block           I
_cod_database_code               1571679
_shelx_estimated_absorpt_t_min   0.144
_shelx_estimated_absorpt_t_max   0.250
_shelx_hkl_checksum              54168
_shelx_res_checksum              5940