Synthesis, crystal structure and Hirshfeld surface analysis of a copper(II) complex involving 3-methylbenzoate and 2,2′-bipyridine ligands
Qadir, Adnan; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023006904

data_2022837
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of a
 copper(II) complex involving 3-methylbenzoate and 2,2&#x2032;-bipyridine
 ligands
;
_journal_coeditor_code           DJ2063
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023006904
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac
'[Cu (C8 HH7 O2)2 (C10 H8 N2) (H2 O)], 0.68H2 O'
_chemical_formula_moiety         'C26 H24 Cu N2 O5, 0.68(H2 O)'
_chemical_formula_sum            'C26 H25.36 Cu N2 O5.68'
_chemical_formula_weight         520.26
_chemical_name_systematic
'Aqua(2,2'-bipyridine\k^2^<i>N</i>,<i>N</i>')bis(3-methylbenzoato)-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-copper(II) 0.68-hydrate,'
_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           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 106.522(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.754(3)
_cell_length_b                   7.0021(12)
_cell_length_c                   22.103(4)
_cell_measurement_reflns_used    9233
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.54
_cell_volume                     2485.9(8)
_computing_cell_refinement
;
<i>APEX2</i> (Bruker, 2013)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2013)
;
_computing_data_reduction
;
<i>APEX2</i> (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63716
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.455
_diffrn_reflns_theta_min         2.536
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             1079
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6171
_refine_ls_number_restraints     347
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0389P)^2^+1.6967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                4874
_reflns_number_total             6171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2063sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022837
_shelx_hkl_checksum              69573
_shelx_res_checksum              69625
_cod_database_fobs_code 2022837