Crystal structure of bis{2-[(2-hydroxyethyl)amino]ethanol-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}copper(II) terephthalate
Li, Ya-Ping; Sun, Dajun; Ming, Julia; Han, Liying; Su, Guan-Fang; Acta Crystallographica Section E 70 (2014) m372–m373; doi:10.1107/S1600536814022272

data_2240082
_publ_section_title
;
 Crystal structure of
 bis{2-[(2-hydroxyethyl)amino]ethanol-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}copper(II)
 terephthalate
;
_journal_coeditor_code           WM5069
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m372
_journal_page_last               m373
_journal_paper_doi               10.1107/S1600536814022272
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C4 H11 N O2)2] (C8 H4 O4)'
_chemical_formula_moiety         'C8 H22 Cu N2 O4 2+, C8 H4 O4 2-'
_chemical_formula_sum            'C16 H26 Cu N2 O8'
_chemical_formula_weight         437.93
_chemical_name_systematic
'Bis{2-[(2-hydroxyethyl)amino]ethanol-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}copper(II) terephthalate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.695(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6013(9)
_cell_length_b                   9.0398(9)
_cell_length_c                   11.5732(12)
_cell_measurement_reflns_used    1780
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      1.68
_cell_volume                     899.47(16)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
APEX2 (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXL97 (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'phi and omega 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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4784
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2002)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.826
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1780
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0446P)^2^+0.3198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                1611
_reflns_number_total             1780
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5069sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240082
_cod_database_fobs_code          2240082