Diaqua[<i>N</i>-(2-ethylphenyl)-<i>N</i>-(carboxymethyl)glycinato-<i>N</i>,<i>O</i>,<i>O</i>'']copper(II)
Hidalgo, M. A.; Romero, J.; Suárez-Varela, J.; Avila-Rosón, J. C.; Martín-Ramos, J. D.; Acta Crystallographica Section C 51 (1995) 1512–1514; doi:10.1107/S0108270195002009

data_2003740
_publ_section_title
Diaqua[<i>N</i>-(2-ethylphenyl)-<i>N</i>-(carboxymethyl)glycinato-<i>N</i>,<i>O</i>,<i>O</i>'']copper(II)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1512
_journal_page_last               1514
_journal_paper_doi               10.1107/S0108270195002009
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C12 H17 Cu N O6'
_chemical_formula_weight         334.8
_chemical_name_systematic
;
Diaqua-[2-ethylphenyl(N-carboxymethyl)glycinato-O,O',N]copper(II)
;
_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_type_scat_source           'IntTabIV, pp 55, 99 & 149'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.10(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.430(3)
_cell_length_b                   7.601(2)
_cell_length_c                   15.219(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.5
_cell_volume                     1366.7(7)
_computing_cell_refinement       DIF4
_computing_data_collection
'DIF4 control program vers. 7 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics    'SHELXTL-Plus; ORTEP (Johnson, 1965)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1988)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Stoe-Siemens AED 2 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6210
_diffrn_reflns_reduction_process 'REDU4 (Stoe & Cie, 1991b)'
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      1.639
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.22
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2033
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_obs          0.0315
_refine_ls_shift/esd_max         0.119
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.0391
_refine_ls_wR_factor_obs         0.0385
_reflns_number_observed          2033
_reflns_number_total             2161
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            ab1241.cif
_cod_data_source_block           diaqua
_cod_original_cell_volume        1366.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003740