Carbon dioxide capture from air leading to bis-[<i>N</i>-(5-methyl-1<i>H</i>-pyrazol-3-yl-κ<i>N</i><sup>2</sup>)carbamato-κ<i>O</i>]copper(II) tetra-hydrate.
Sirenko, Valerii Y.; Kuzevanova, Iryna S.; Vynohradov, Oleksandr S.; Naumova, Dina D.; Shova, Sergiu; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 988–992; doi:10.1107/S2056989023008575

data_2022871
_publ_section_title
;
 Carbon dioxide capture from air leading to
 bis-[<i>N</i>-(5-methyl-1<i>H</i>-pyrazol-3-yl-&#x3ba;<i>N</i><sup>2</sup>)carbamato-&#x3ba;<i>O</i>]copper(II)
 tetra-hydrate.
;
_journal_coeditor_code           TX2076
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              988
_journal_page_last               992
_journal_paper_doi               10.1107/S2056989023008575
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cu (C5 H6 N3 O2)2], 4H2 O'
_chemical_formula_moiety         'C10 H12 Cu N6 O4, 4(H2 O)'
_chemical_formula_sum            'C10 H20 Cu N6 O8'
_chemical_formula_weight         415.86
_chemical_name_systematic
'Bis[<i>N</i>-(5-methyl-1<i>H</i>-pyrazol-3-yl-\k<i>N</i>^2^)carbamato-\k<i>O</i>]copper(II) tetrahydrate'
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.786(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4623(2)
_cell_length_b                   5.64870(16)
_cell_length_c                   17.4536(4)
_cell_measurement_reflns_used    2285
_cell_measurement_temperature    199.99(11)
_cell_measurement_theta_max      72.2760
_cell_measurement_theta_min      5.1080
_cell_volume                     824.51(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)
;
_computing_data_collection
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CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)
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CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)
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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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_computing_structure_refinement
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<i>SHELXL2018/3</i> (Sheldrick, 2015a)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      199.99(11)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5223
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.771
_diffrn_reflns_theta_min         5.128
_exptl_absorpt_coefficient_mu    2.390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1634
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0636P)^2^+0.4306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                1401
_reflns_number_total             1634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2076sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022871.cif.'
_cod_database_code               2022871
_cod_database_fobs_code          2022871
_shelx_estimated_absorpt_t_min   0.716
_shelx_estimated_absorpt_t_max   0.716
_shelx_hkl_checksum              46561
_shelx_res_checksum              71933