(Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iodidocopper(II): a compound with two molecules in the asymmetric unit due to different π‒π interactions
Diniz, Lorrane; Carvalho, Sandra; Borges, Ruth H. U.; Rodrigues, Bernardo L.; Acta Crystallographica Section C 69 (2013) 1010–1012; doi:10.1107/S0108270113018350

data_2019125
_publ_section_title
;
 (Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')iodidocopper(II):
 a compound with two molecules in the asymmetric unit due to different
 \p--\p interactions
;
_journal_coeditor_code           FG3291
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1010
_journal_page_last               1012
_journal_paper_doi               10.1107/S0108270113018350
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C5 H7 O2) I (C10 H8 N2)]'
_chemical_formula_moiety         'C15 H15 Cu I N2 O2'
_chemical_formula_sum            'C15 H15 Cu I N2 O2'
_chemical_formula_weight         445.75
_chemical_name_systematic
(Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')iodidocopper(II)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.990(2)
_cell_angle_beta                 80.120(2)
_cell_angle_gamma                76.538(2)
_cell_formula_units_Z            4
_cell_length_a                   8.1171(2)
_cell_length_b                   11.4659(2)
_cell_length_c                   18.1340(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1615.04(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Agilent Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57283
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         29.82
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.019
_refine_diff_density_min         -1.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0220P)^2^+1.1877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                6540
_reflns_number_total             8476
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3291.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2019125