[1-(Anthracen-9-ylmethyl)-1,4,7,10-tetraazacyclododecane]chloridozinc(II) nitrate
Ichimaru, Yoshimi; Sugiura, Kirara; Kato, Koichi; Kondo, Yuki; Kurihara, Masaaki; Jin, Wanchun; Imai, Masanori; Kurosaki, Hiromasa; IUCrData 9 (2024) x240665–; doi:10.1107/S2414314624006655

data_1572128
_publ_section_title
;
 [1-(Anthracen-9-ylmethyl)-1,4,7,10-tetraazacyclododecane]chloridozinc(II)
 nitrate
;
_journal_coeditor_code           WM4217
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x240665
_journal_paper_doi               10.1107/S2414314624006655
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C23 H30 Cl N4 Zn +, N O3 -'
_chemical_formula_moiety         'C23 H30 Cl N4 Zn +, N O3 -'
_chemical_formula_sum            'C23 H30 Cl N5 O3 Zn'
_chemical_formula_weight         525.34
_chemical_name_systematic
;
[1-(Anthracen-9-ylmethyl)-1,4,7,10-tetraazacyclododecane]chloridozinc(II)
nitrate
;
_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
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.1570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.90860(10)
_cell_length_b                   7.80880(10)
_cell_length_c                   19.5342(2)
_cell_measurement_reflns_used    16543
_cell_measurement_temperature    92.95
_cell_measurement_theta_max      68.3220
_cell_measurement_theta_min      2.3550
_cell_volume                     2330.83(4)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      92.95
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21217
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.400
_diffrn_reflns_theta_min         2.892
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.653
_refine_diff_density_min         -0.675
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0537P)^2^+5.0389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                4097
_reflns_number_total             4271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4217.cif
_cod_data_source_block           I
_cod_database_code               1572128
_shelx_estimated_absorpt_t_min   0.439
_shelx_estimated_absorpt_t_max   0.729
_shelx_hkl_checksum              93240
_shelx_res_checksum              38711