Coordination structure and intermolecular interactions in copper(II) acetate complexes with 1,10-phenanthroline and 2,2'-bipyridine.
Guimaraes, Samuel P.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624007617

data_2312593
_publ_section_title
;
 Coordination structure and intermolecular interactions in copper(II)
 acetate complexes with 1,10-phenanthroline and 2,2'-bipyridine.
;
_journal_coeditor_code           ZO3050
_journal_issue                   9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624007617
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'[Cu (C2 H3 O2) (C10 H8 N2)2] (C2 H3 O2), C2 H4 O2, 3H2 O1'
_chemical_formula_moiety
'C22 H19 Cu N4 O2 +, C2 H3 O2 -, C2 H4 O2, 3H2 O1'
_chemical_formula_sum            'C26 H32 Cu N4 O9'
_chemical_formula_weight         608.09
_chemical_name_systematic
;
(Acetato-\k<i>O</i>)bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)
acetate--acetic acid--water (1/1/3)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                86.5370(10)
_cell_angle_beta                 69.8200(10)
_cell_angle_gamma                83.2610(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0826(18)
_cell_length_b                   11.1840(19)
_cell_length_c                   12.1880(18)
_cell_measurement_reflns_used    25526
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.9850
_cell_measurement_theta_min      2.5220
_cell_volume                     1407.8(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1994)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36611
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.688
_diffrn_reflns_theta_min         2.529
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       Prism
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7452
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.4639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                6436
_reflns_number_total             7452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3050sup1.cif
_cod_data_source_block           III
_cod_database_code               2312593
_shelx_hkl_checksum              58195
_shelx_res_checksum              83225
_cod_database_fobs_code 2312593