Diaqua(2-ethylphenyliminodiacetato-<i>N</i>,<i>O</i>,<i>O</i>')zinc(II)
Hidalgo, M. A.; Suárez-Varela, J.; Avila-Rosón, J. C.; Martín-Ramos, J. D.; Romerosa, A.; Acta Crystallographica Section C 52 (1996) 810–812; doi:10.1107/S0108270195014132

data_2004716
_publ_section_title
;
 Diaqua(2-ethylphenyliminodiacetato-<i>N</i>,<i>O</i>,<i>O</i>')zinc(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              810
_journal_page_last               812
_journal_paper_doi               10.1107/S0108270195014132
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Zn1 (C12 H13 N1 O4) (H2 O1)2]'
_chemical_formula_sum            'C12 H17 N O6 Zn'
_chemical_formula_weight         336.6
_chemical_name_systematic
;
Diaqua-[2-ethylphenylamino-N,N-diacetato-N,O,O']zinc(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 and 149'
_cell_angle_alpha                90.0
_cell_angle_beta                 110.16(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.462(2)
_cell_length_b                   7.722(2)
_cell_length_c                   15.453(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.5
_cell_volume                     1396.0(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics    SHELXTL-Plus88
_computing_structure_refinement  SHELXTL-Plus88
_computing_structure_solution    'SHELXTL-Plus88 (Sheldrick, 1988)'
_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           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0388
_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       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6727
_diffrn_reflns_reduction_process 'REDU4 program (STOE & CIE)'
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_time  140
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      1.616
_exptl_crystal_density_method    flotation
_exptl_crystal_description       tabular
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.62
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         1798
_refine_ls_R_factor_all          0.1939
_refine_ls_R_factor_obs          0.0387
_refine_ls_shift/esd_max         0.417
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.1819
_refine_ls_wR_factor_obs         0.0420
_reflns_number_observed          1798
_reflns_number_total             6123
_reflns_observed_criterion       refl_observed_if_F_>_6.0_sigma(F)
_cod_data_source_file            de1012.cif
_cod_data_source_block           a
_cod_original_cell_volume        1396.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004716