(Ammine)(aqua)[<i>N</i>-(2,6-dimethylphenyl)-<i>N</i>-(carboxymethyl)glycinato-<i>N</i>,<i>O</i>,<i>O</i>'']copper(II)
Hidalgo, M. A.; Romerosa, A.; Suárez-Varela, J.; Avila-Rosón, J. C.; Martín-Ramos, J. D.; Acta Crystallographica Section C 51 (1995) 1510–1512; doi:10.1107/S0108270194015064

data_2003787
_publ_section_title
(Ammine)(aqua)[<i>N</i>-(2,6-dimethylphenyl)-<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              1510
_journal_page_last               1512
_journal_paper_doi               10.1107/S0108270194015064
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C12 H18 Cu N2 O5'
_chemical_formula_weight         333.8
_chemical_name_systematic
;
2,6-DIMETHYLPHENYL(CARBOXYMETHYL)GLYCINATOCOPPER(II)MONOAQUOMONOAMMIN.
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'IntTab IV pp 55, 99 & 149'
_cell_angle_alpha                90.0
_cell_angle_beta                 111.65(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.384(2)
_cell_length_b                   7.684(2)
_cell_length_c                   15.739(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.5
_cell_volume                     1392.0(6)
_computing_cell_refinement       'DIF4 (STOE & Cie, 1988)'
_computing_data_collection       'DIF4 (STOE & Cie, 1988)'
_computing_data_reduction        'REDU4 (STOE & Cie, 1988)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1987)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1987)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1987)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Stoe-Siemens AED 2'
_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  0.0683
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7394
_diffrn_reflns_reduction_process 'REDU4 program (STOE & CIE)'
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        statistical
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      1.596
_exptl_crystal_description       'short prism'
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.9165
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1380
_refine_ls_R_factor_all          0.2751
_refine_ls_R_factor_obs          0.0387
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.2601
_refine_ls_wR_factor_obs         0.0459
_reflns_number_observed          1380
_reflns_number_total             6987
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            hr1039.cif
_cod_data_source_block           a
_cod_original_cell_volume        1392.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003787