Crystal structure and Hirshfeld surface analysis of (aqua-κ<i>O</i>)(methanol-κ<i>O</i>)[<i>N</i>-(2-oxidobenzylidene)threoninato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)
Katsuumi, Natsuki; Onami, Yuika; Pradhan, Sayantan; Haraguchi, Tomoyuki; Akitsu, Takashiro; Acta Crystallographica Section E 76 (2020) 1539–1542; doi:10.1107/S2056989020011706

data_2243556
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (aqua-\k<i>O</i>)(methanol-\k<i>O</i>)[<i>N</i>-(2-oxidobenzylidene)threoninato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1539
_journal_page_last               1542
_journal_paper_doi               10.1107/S2056989020011706
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_iupac          '[Cu (C11 H11 N O4) (C H4 O) (H2 O)]'
_chemical_formula_moiety         'C12 H17 Cu N O6'
_chemical_formula_sum            'C12 H17 Cu N O6'
_chemical_formula_weight         334.80
_chemical_name_systematic
(Aqua-\k<i>O</i>)(methanol-\k<i>O</i>)[<i>N</i>-(2-oxidobenzylidene)threoninato-\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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0614(4)
_cell_length_b                   11.0738(6)
_cell_length_c                   17.6541(10)
_cell_measurement_reflns_used    3748
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.1527
_cell_measurement_theta_min      3.4748
_cell_volume                     1380.49(13)
_computing_cell_refinement
;
APEX3 (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker APEXIII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21250
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.151
_diffrn_reflns_theta_min         2.307
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2017)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.40
_refine_diff_density_min         -2.47
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1080 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_extinction_coef       0.0061(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/6 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.325
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0366P)^2^+0.3357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                2981
_reflns_number_total             3706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5551sup1.cif
_cod_data_source_block           I
_cod_database_code               2243556
_cod_database_fobs_code          2243556
_shelx_hkl_checksum              72324
_shelx_res_checksum              64025