#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004716.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004716
loop_
_publ_author_name
'Hidalgo, M. A.'
'Suárez-Varela, J.'
'Avila-Rosón, J. C.'
'Martín-Ramos, J. D.'
'Romerosa, A.'
_publ_section_title
;
 Diaqua(2-ethylphenyliminodiacetato-N,O,O')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       ω/2θ
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,1/2-y,1/2+z
-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Zn(1) .11270(10) .12770(10) .15270(10) .0270(10) Uani
O(2W) .1550(5) .3052(5) .0799(3) .041(2) Uani
O(4) .1219(3) .2783(5) .2611(2) .0320(10) Uani
O(2) .1417(4) -.0752(5) .0826(3) .0360(10) Uani
O(1W) -.0603(3) .1032(5) .1062(2) .0350(10) Uani
N(1) .2038(3) -.0542(5) .2693(3) .0230(10) Uani
O(3) .1338(4) .2725(5) .4070(3) .042(2) Uani
C(10) .1368(4) .2000(7) .3360(3) .026(2) Uani
C(1) .3282(4) -.0383(6) .3049(3) .025(2) Uani
C(9) .1534(5) .0037(7) .3388(4) .031(2) Uani
C(8) .1512(5) -0.2219(7) .1220(4) .030(2) Uani
C(7) .1635(5) -0.2224(7) .2242(3) .029(2) Uani
O(1) .1479(4) -0.3585(6) .0824(3) .054(2) Uani
C(2) .3984(5) -0.1479(7) .3741(3) .034(2) Uani
C(5) .4944(5) .1214(10) .3026(4) .047(2) Uani
C(3) .5154(5) -0.1166(9) .4048(4) .044(2) Uani
C(6) .3778(5) .0940(7) .2704(4) .037(2) Uani
C(22) .3871(6) -0.4755(8) .3889(5) .053(3) Uani
C(21) .3555(6) -0.2983(8) .4172(4) .041(2) Uani
C(4) .5631(6) .0148(9) .3711(5) .051(3) Uani
H(9A) .2019 -0.0310 .3993 .07(2) Uiso
H(9B) .0804 -0.0511 .3260 .033(15) Uiso
H(7A) .0907 -0.2484 .2294 .035(16) Uiso
H(7B) .2162 -0.3116 .2555 .041(17) Uiso
H(5A) .5269 .2125 .2772 .036(16) Uiso
H(3A) .5642 -0.1919 .4512 .034(16) Uiso
H(6A) .3290 .1674 .2229 .042(17) Uiso
H(22A) .4682 -0.4922 .4069 .05(2) Uiso
H(22B) .3521 -0.4958 .3239 .050(19) Uiso
H(22C) .3563 -0.5551 .4221 .07(2) Uiso
H(21A) .2737 -0.2912 .3987 .048(18) Uiso
H(21B) .3862 -0.2879 .4831 .046(17) Uiso
H(4A) .6442 .0335 .3954 .050(19) Uiso
H(2W2) .157(5) .4151(18) .086(4) .037(19) Uiso
H(1W2) -.078(5) -.001(3) .111(3) .044(19) Uiso
H(1W1) -.074(5) .121(7) .0494(12) .06(2) Uiso
H(2W1) .162(7) .288(7) .028(3) .10(3) Uiso
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 0 0
4 0 0
1 1 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(2W) Zn(1) O(4) 97.1(2) yes
O(2W) Zn(1) O(2) 95.9(2) yes
O(4) Zn(1) O(2) 158.80(10) yes
O(2W) Zn(1) O(1W) 108.9(2) yes
O(4) Zn(1) O(1W) 95.6(2) yes
O(2) Zn(1) O(1W) 95.9(2) yes
O(2W) Zn(1) N(1) 137.2(2) yes
O(4) Zn(1) N(1) 80.00(10) yes
O(2) Zn(1) N(1) 79.10(10) yes
O(1W) Zn(1) N(1) 113.9(2) yes
Zn(1) O(4) C(10) 115.8(3) yes
Zn(1) O(2) C(8) 116.2(4) yes
Zn(1) N(1) C(1) 115.1(3) yes
Zn(1) N(1) C(9) 99.7(3) yes
C(1) N(1) C(9) 111.1(4) yes
Zn(1) N(1) C(7) 100.0(2) yes
C(1) N(1) C(7) 113.3(4) yes
C(9) N(1) C(7) 116.4(4) yes
O(4) C(10) O(3) 123.7(5) yes
O(4) C(10) C(9) 118.5(5) yes
O(3) C(10) C(9) 117.7(5) yes
N(1) C(1) C(2) 122.4(5) yes
N(1) C(1) C(6) 118.1(4) yes
C(2) C(1) C(6) 119.4(5) yes
N(1) C(9) C(10) 111.3(5) yes
O(2) C(8) C(7) 117.1(5) yes
O(2) C(8) O(1) 123.4(5) yes
C(7) C(8) O(1) 119.5(5) yes
N(1) C(7) C(8) 112.4(4) yes
C(1) C(2) C(3) 117.3(5) yes
C(1) C(2) C(21) 124.8(5) yes
C(3) C(2) C(21) 117.9(5) yes
C(6) C(5) C(4) 118.8(7) yes
C(2) C(3) C(4) 122.8(5) yes
C(1) C(6) C(5) 121.7(5) yes
C(2) C(21) C(22) 113.2(6) yes
C(5) C(4) C(3) 119.9(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn(1) O(2W) 1.957(5) yes
Zn(1) O(4) 2.009(4) yes
Zn(1) O(2) 2.007(4) yes
Zn(1) O(1W) 2.033(4) yes
Zn(1) N(1) 2.258(4) yes
O(4) C(10) 1.262(6) yes
O(2) C(8) 1.272(6) yes
N(1) C(1) 1.461(6) yes
N(1) C(9) 1.488(8) yes
N(1) C(7) 1.478(6) yes
O(3) C(10) 1.244(7) yes
C(10) C(9) 1.528(8) yes
C(1) C(2) 1.407(7) yes
C(1) C(6) 1.391(8) yes
C(8) C(7) 1.533(8) yes
C(8) O(1) 1.214(7) yes
C(2) C(3) 1.390(8) yes
C(2) C(21) 1.525(9) yes
C(5) C(6) 1.380(8) yes
C(5) C(4) 1.381(9) yes
C(3) C(4) 1.367(10) yes
C(22) C(21) 1.529(9) yes
