Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-methylglycinato]copper(II)
Buvaylo, Elena A.; Kokozay, Volodymyr N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Acta Crystallographica Section E 64 (2008) m1600–; doi:10.1107/S1600536808037793

data_2220224
_publ_section_title
;
 Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-methylglycinato]copper(II)
;
_journal_coeditor_code           HK2547
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1600
_journal_paper_doi               10.1107/S1600536808037793
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C5 H10 N 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[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-methylglycinato]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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.738(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6158(9)
_cell_length_b                   6.7018(9)
_cell_length_c                   14.950(2)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.4
_cell_measurement_theta_min      2.7
_cell_volume                     658.27(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'Xtal (Hall <i>et al.</i>,  1995)'
_computing_molecular_graphics    'Xtal (Hall <i>et al.</i>,  1995)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Xtal (Hall <i>et al.</i>,  1995)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13931
_diffrn_reflns_theta_full        37.5
_diffrn_reflns_theta_max         37.62
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         3464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                2539
_reflns_number_total             3464
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2547.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220224
_cod_database_fobs_code          2220224