Bis[<i>N</i>-(2-hydroxyethyl)-β-alaninato]copper(II)
Pestov, Alexander V.; Peresypkina, Eugenia V.; Virovets, Alexander V.; Podberezskaya, Nina V.; Yatluk, Yury G.; Skorik, Yury A.; Acta Crystallographica Section C 61 (2005) m510–m512; doi:10.1107/S0108270105033780

data_2015111
_publ_section_title
;
 Bis[<i>N</i>-(2-hydroxyethyl)-\b-alaninato]copper(II)
;
_journal_coeditor_code           BG1015
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m510
_journal_page_last               m512
_journal_paper_doi               10.1107/S0108270105033780
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C5 H10 N1 O3)2]'
_chemical_formula_moiety         'C10 H20 Cu N2 O6'
_chemical_formula_sum            'C10 H20 Cu N2 O6'
_chemical_formula_weight         327.82
_chemical_name_systematic
;
Bis[N-(2-hydroxyethyl)-\b-alaninato]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.779(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5257(6)
_cell_length_b                   5.6597(3)
_cell_length_c                   12.4288(7)
_cell_measurement_reflns_used    1481
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0879
_cell_measurement_theta_min      2.5536
_cell_volume                     665.38(7)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2005)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker X8 APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3238
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue-violet
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0293P)^2^+0.3245P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                1204
_reflns_number_total             1553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg1015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015111
_cod_database_fobs_code          2015111