Crystal structure and Hirshfeld surface analysis of bis-(3-aminopyrazole-κ<i>N</i><sup>1</sup>)bis-(3-aminopyrazole-κ<i>N</i><sup>2</sup>)bis-(nitrato-κ<i>O</i>)copper(II).
Kucheriv, Olesia I.; Golenya, Irina A.; Prysiazhna, Olena; Partsevska, Sofiia V.; Gural'skiy, Il'ya A.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1100–1103; doi:10.1107/S2056989023009295

data_2022931
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 bis-(3-aminopyrazole-&#x3ba;<i>N</i><sup>1</sup>)bis-(3-aminopyrazole-&#x3ba;<i>N</i><sup>2</sup>)bis-(nitrato-&#x3ba;<i>O</i>)copper(II).
;
_journal_coeditor_code           WM5699
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1100
_journal_page_last               1103
_journal_paper_doi               10.1107/S2056989023009295
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cu (N O3)2 (C3 H5 N3)4]'
_chemical_formula_moiety         'C12 H20 Cu N12 2+, 2(N O3 -)'
_chemical_formula_sum            'C12 H20 Cu N14 O6'
_chemical_formula_weight         519.96
_chemical_name_common
Bis(3-amino-1<i>H</i>-pyrazole-\k<i>N</i>^2^)bis(5-amino-1<i>H</i>-pyrazole-\k<i>N</i>^2^)bis(nitrato-\k<i>O</i>)copper(II)
_chemical_name_systematic
;
bis(3-aminopyrazole-\k<i>N</i>^1^)bis(3-aminoyrazole-\
\k<i>N</i>^2^)bis(nitrato-\k<i>O</i>)copper(II)
;
_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   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6408(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.83222(18)
_cell_length_b                   9.9714(2)
_cell_length_c                   12.1043(2)
_cell_measurement_reflns_used    4669
_cell_measurement_temperature    200.0(2)
_cell_measurement_theta_max      75.5610
_cell_measurement_theta_min      5.0160
_cell_volume                     1056.56(4)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6493
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.978
_diffrn_reflns_theta_min         5.770
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       prism
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0689P)^2^+0.4789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                1903
_reflns_number_total             2023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5699sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022931.cif.'
_cod_original_cell_volume        1056.55(4)
_cod_database_code               2022931
_cod_database_fobs_code          2022931
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.905
_shelx_hkl_checksum              8635
_shelx_res_checksum              16184