Crystal structure and Hirshfeld surface analysis of mono/bis-(aqua-κ<i>O</i>)[<i>N</i>-(2-oxido-benzyl-idene)valinato-κ<sup>3</sup> <i>O</i>,<i>N</i>,<i>O</i>']copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water mol-ecules.
Akiyama, Yukihito; Suzuki, Soma; Suda, Shintaro; Takiguchi, Yuji; Nakane, Daisuke; Akitsu, Takashiro; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 361–366; doi:10.1107/S2056989023002487

data_2022727
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 mono/bis-(aqua-&#x3ba;<i>O</i>)[<i>N</i>-(2-oxido-benzyl-idene)valinato-&#x3ba;<sup>3</sup>
 <i>O</i>,<i>N</i>,<i>O</i>']copper(II): dimeric Schiff base copper(II)
 complexes having different numbers of coordinated water mol-ecules.
;
_journal_coeditor_code           EX2068
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              361
_journal_page_last               366
_journal_paper_doi               10.1107/S2056989023002487
_journal_volume                  79
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_formula_iupac
'[Cu (C12 H13 N2 O3) (H2 O1)2], [Cu (C12 H13 N2 O3) (H2 O1)]'
_chemical_formula_moiety         'C12 H17 Cu1 N2 O5, C12 H15 Cu1 N2 O4'
_chemical_formula_sum            'C24 H32 Cu2 N4 O9'
_chemical_formula_weight         619.59
_chemical_name_systematic
Bis(aqua-\k<i>O</i>)[<i>N</i>-(2-oxidobenzylidene)valinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)--(aqua-\k<i>O</i>)[<i>N</i>-(2-oxidobenzylidene)valinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2966(3)
_cell_length_b                   15.8698(10)
_cell_length_c                   29.5216(16)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      31.0880
_cell_measurement_theta_min      2.4266
_cell_volume                     2481.5(2)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2019)
;
_computing_molecular_graphics
;
<i>ShelXle</i> (H\"ubschle et al., 2011)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            31718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.36
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.309
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2499 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.2409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                6586
_reflns_number_total             6889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2068sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022727.cif.'
_cod_database_code               2022727
_cod_database_fobs_code          2022727
_shelx_hkl_checksum              40259
_shelx_res_checksum              25057