Crystal structure of [3-(1<i>H</i>-benzimidazol-2-yl)propanoato-κ<i>N</i>^3^][3-(1<i>H</i>-benzimidazol-2-yl)propanoic acid-κ<i>N</i>^3^]copper(I)
Liu, Zhimin; Zheng, Shengrun; Feng, Sisi; Acta Crystallographica Section E 71 (2015) m5–m6; doi:10.1107/S2056989014026656

data_2240317
_publ_section_title
;
 Crystal structure of
 [3-(1<i>H</i>-benzimidazol-2-yl)propanoato-\k<i>N</i>^3^][3-(1<i>H</i>-benzimidazol-2-yl)propanoic
 acid-\k<i>N</i>^3^]copper(I)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m5
_journal_page_last               m6
_journal_paper_doi               10.1107/S2056989014026656
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C10 H9 N2 O2) (C10 H10 N2 O2)]'
_chemical_formula_moiety         'C20 H19 Cu N4 O4'
_chemical_formula_sum            'C20 H19 Cu N4 O4'
_chemical_formula_weight         442.93
_chemical_name_systematic
;
[3-(1<i>H</i>-Benzimidazol-2-yl)propanoato-\k<i>N</i>^3^][3-(1<i>H</i>-benzimidazol-2-yl)propanoic acid-\k<i>N</i>^3^]copper(I)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.949(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.137(5)
_cell_length_b                   6.4979(14)
_cell_length_c                   16.235(4)
_cell_measurement_reflns_used    1118
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.14
_cell_measurement_theta_min      2.27
_cell_volume                     1892.0(8)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4975
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_correction_T_min  0.7316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+1.3591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                1370
_reflns_number_total             1855
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2457sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1892.0(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240317
_cod_database_fobs_code          2240317