#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000938.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_2000938
loop_
_publ_author_name
'Noll, B. C.'
'Marusak, R. A.'
_publ_section_title
;Structure of
 aqua[N,N'-ethylenebis(N-carbamoylmethylglycinato)]copper(II)
 dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              969
_journal_page_last               972
_journal_paper_doi               10.1107/S0108270192001781
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C10 H22 Cu N4 O9'
_chemical_formula_weight         405.9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.495(7)
_cell_length_b                   10.841(6)
_cell_length_c                   9.118(4)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    130
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      6
_cell_volume                     1581.9(13)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1439
_diffrn_reflns_theta_max         50.0
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.46
_refine_ls_goodness_of_fit_obs   1.65
_refine_ls_number_parameters     216
_refine_ls_number_reflns         1418
_refine_ls_R_factor_obs          0.0293
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0003F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0352
_reflns_number_observed          1418
_reflns_number_total             1439
_reflns_observed_criterion       '[F>4.0\s(F)]'
_cod_data_source_file            ab1000.cif
_cod_data_source_block           ab1000a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0003F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1581.8(13)
_cod_database_code               2000938
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu .6812 .23750(10) .7116 .0150(10)
O(1) .8897(2) .4086(3) .4153(4) .0260(10)
O(2) .6380(2) .5834(3) .5606(4) .0290(10)
O(3) .6331(2) .4015(3) .6692(3) .0200(10)
O(4) .5535(2) .1649(3) .7574(4) .0260(10)
O(5) .7548(3) -.0935(3) .6234(4) .0270(10)
O(6) .7385(2) .0804(3) .7414(3) .0190(10)
O(7) .7316(2) .2779(3) .9270(4) .0190(10)
O(8) .9857(3) .0308(3) .7023(4) .0300(10)
O(9) .9052(3) .0692(4) .9231(4) .0340(10)
N(1) .9806(3) .2588(3) .5214(5) .0250(10)
N(2) .7669(3) .3115(3) .5583(4) .0170(10)
N(3) .6147(2) .1647(3) .5060(4) .0180(10)
N(4) .4187(3) .1597(5) .6298(5) .034(2)
C(1) .9108(3) .3241(4) .5094(5) .0200(10)
C(2) .8573(3) .2927(4) .6196(5) .0210(10)
C(3) .7364(3) .2402(4) .4192(6) .022(2)
C(4) .6418(3) .2273(4) .3815(5) .022(2)
C(5) .7439(3) .4424(4) .5419(5) .0210(10)
C(6) .6656(3) .4787(4) .5924(5) .0190(10)
C(7) .5229(3) .1813(4) .4870(5) .0210(10)
C(8) .4996(3) .1672(4) .6368(5) .0210(10)
C(9) .6363(3) .0309(4) .5134(5) .0210(10)
C(10) .7171(3) .0025(4) .6331(5) .0190(10)
H(7C) .7286 .2056 .9616 ?
H(7D) .6853 .3025 .9417 ?
H(8A) .971(3) .029(5) .785(3) ?
H(8B) 1.030(2) -.012(4) .718(5) ?
H(9C) .8545(12) .049(5) .890(5) ?
H(9D) .920(3) .040(5) 1.012(3) ?
H(1C) .9820 .1853 .5678 ?
H(1D) 1.0180 .2717 .4656 ?
H(4C) .3815 .1631 .5396 ?
H(4D) .4008 .1511 .7150 ?
H(2A) .8668 .2080 .6495 ?
H(2B) .8753 .3428 .7084 ?
H(3A) .7617 .1599 .4314 ?
H(3B) .7525 .2807 .3369 ?
H(4A) .6165 .3075 .3654 ?
H(4B) .6234 .1808 .2899 ?
H(5A) .7352 .4633 .4370 ?
H(5B) .7898 .4911 .5972 ?
H(7A) .4931 .1215 .4165 ?
H(7B) .5068 .2619 .4467 ?
H(9A) .6430 .0050 .4163 ?
H(9B) .5911 -.0155 .5354 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu O(3) 1.947(3)
Cu O(6) 1.935(3)
Cu N(2) 2.356(5)
O(1) C(1) 1.246(6)
O(3) C(6) 1.287(6)
O(5) C(10) 1.226(6)
N(1) C(1) 1.333(6)
N(2) C(3) 1.466(6)
N(3) C(4) 1.481(7)
N(3) C(9) 1.491(6)
C(1) C(2) 1.528(8)
C(5) C(6) 1.524(8)
C(9) C(10) 1.536(6)
Cu O(4) 2.379(4)
Cu O(7) 1.987(3)
Cu N(3) 2.084(4)
O(2) C(6) 1.231(6)
O(4) C(8) 1.235(5)
O(6) C(10) 1.282(5)
N(2) C(2) 1.475(6)
N(2) C(5) 1.467(6)
N(3) C(7) 1.494(6)
N(4) C(8) 1.323(7)
C(3) C(4) 1.522(7)
C(7) C(8) 1.514(7)
H(1C) O(8)a 2.06
N(1) O(8) 2.96
H(9C) O(6)a 2.15
O(9) O(6) 2.85
H(8B) O(3)b 2.08
O(8) O(3) 2.88
H(7D) O(2)c 1.93
O(7) O(2) 2.65
H(7C) O(5)d 1.88
O(7) O(5) 2.65
H(4D) O(1)e 1.99
N(4) O(1) 2.86
H(1D) O(4)f 2.23
N(1) O(4) 3.05
