Crystal structure and Hirshfeld surface analysis of (nitrato-κ2 O,O′)(1,4,7,10-tetraazacyclododecane-κ4 N)nickel(II) nitrate
Reibenspies, Joseph; Small, Nadia; Bhuvanesh, Nattamai; Chiarella, Gina; Salazar, Vivian; Pery, Bréayshia; Smith, Rukiyah; Toole, Deja; Hewage, Shamika; Fernando, Harschica; Reinheimer, Eric; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1157–1160; doi:10.1107/S2056989024009496

data_2023283
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of (nitrato-\k2
 O,O&#x2032;)(1,4,7,10-tetraazacyclododecane-\k4 N)nickel(II) nitrate
;
_journal_coeditor_code           PK2709
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1157
_journal_page_last               1160
_journal_paper_doi               10.1107/S2056989024009496
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Ni (C8 H20 N4) (N1 O3)] N O3'
_chemical_formula_moiety         'C8 H20 N5 Ni O3 +, N O3 -'
_chemical_formula_sum            'C8 H20 N6 Ni O6'
_chemical_formula_weight         355.01
_chemical_name_systematic
'(Nitrato-\k^2^<i>O</i>,<i>O</i>')(1,4,7,10-tetraazacyclododecane-\k^4^<i>N</i>)nickel(II) nitrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
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;
HOleoux2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
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_cell_length_b                   15.2444(9)
_cell_length_c                   10.8545(6)
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_cell_measurement_temperature    293
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_cell_measurement_theta_min      2.2880
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_computing_cell_refinement
;
CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)
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CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)
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CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.309
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89877
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_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            blue
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_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         12195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.8788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                9604
_reflns_number_total             12195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2709.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023283.cif.'
_cod_original_cell_volume        1439.47(14)
_cod_database_code               2023283
_shelx_hkl_checksum              89565
_shelx_res_checksum              62206