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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009791.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_2009791
loop_
_publ_author_name
'Menabue, L.'
'Saladini, M.'
_publ_section_title
;catena-Poly[zinc(II)-bis{μ-(N-carbamoylglycinato)}-O:O'';O'':O],
 [Zn(C₃H₅N₂O₃)₂]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              887
_journal_page_last               889
_journal_paper_doi               10.1107/S0108270193011564
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C6 H10 N4 O6 Zn'
_chemical_formula_weight         299.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 102.40(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.871(7)
_cell_length_b                   10.233(4)
_cell_length_c                   13.318(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1047.7(11)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2042
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  4
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.42
_exptl_absorpt_correction_T_max  1.02
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   'empirical (Ugozzoli, 1983)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.90
_exptl_crystal_density_meas      1.88
_exptl_crystal_density_method    'flotation in ?'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.6
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1366
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.35
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          '1366 unique'
_reflns_number_total             1961
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1067.cif
_cod_data_source_block           mu1067a
_cod_original_cell_volume        1048.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009791
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2-y,1/2+z
-1/2-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
Zn .25350(10) .23153(7) .02855(6) .0241(2)
O(1) .2765(6) .0841(5) .1282(4) .0358(18)
O(2) .5495(7) .1205(5) .1251(4) .0355(17)
O(3) .6650(6) -.1749(5) .0932(3) .0273(14)
O(4) .3329(7) .3949(4) .0983(4) .0315(16)
O(5) .2617(8) .4786(5) -.0576(4) .045(2)
O(6) .0018(6) .7418(5) .0187(4) .0303(15)
N(1) .6636(8) -.0926(6) .2484(4) .035(2)
N(2) .9181(8) -.1527(6) .2072(4) .036(2)
N(3) .2851(7) .7328(6) .0133(5) .031(2)
N(4) .1036(8) .8680(6) -.0957(5) .039(2)
C(1) .4352(9) .0573(6) .1526(5) .024(2)
C(2) .4830(10) -.0616(7) .2224(5) .032(2)
C(3) .7505(9) -.1422(6) .1807(5) .026(2)
C(4) .3017(8) .4920(6) .0355(5) .022(2)
C(5) .3248(9) .6244(6) .0863(5) .029(2)
C(6) .1256(8) .7782(6) -.0201(5) .0249(19)
H(1) .3943 -.1245 .1795 3.5
H(2) .4337 -.0469 .2820 3.5
H(3) .7315 -.0690 .3025 3.5
H(4) 1.0065 -.1467 .2582 3.8
H(5) .9980 -.1940 .1639 3.8
H(6) .4351 .6324 .1248 3.4
H(7) .2339 .6271 .1392 3.4
H(8) .4161 .7728 -.0045 3.5
H(9) -.0009 .9005 -.1155 2.9
H(10) .2076 .8913 -.1157 2.9
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) Zn O(3) . 2_655 109.2(2) yes
O(1) Zn O(4) . . 111.0(2) yes
O(1) Zn O(6) . 2_565 104.8(2) yes
O(1) C(1) O(2) . . 124.1(6) yes
O(1) C(1) C(2) . . 115.7(6) yes
O(2) C(1) C(2) . . 120.2(7) yes
C(1) C(2) N(1) . . 115.2(6) yes
C(2) N(1) C(3) . . 123.1(6) yes
N(1) C(3) N(2) . . 119.0(6) yes
N(1) C(3) O(3) . . 118.3(6) yes
N(2) C(3) O(3) . . 122.7(6) yes
O(4) Zn O(3) . 2_655 121.4(2) yes
O(4) Zn O(6) . 2_565 103.4(2) yes
O(3) Zn O(6) 2_655 2_565 105.5(2) yes
O(4) C(4) O(5) . . 123.0(6) yes
O(4) C(4) C(5) . . 114.4(6) yes
O(5) C(4) C(5) . . 122.5(6) yes
C(4) C(5) N(3) . . 113.2(6) yes
C(5) N(3) C(6) . . 122.7(6) yes
N(3) C(6) N(4) . . 116.8(6) yes
N(3) C(6) O(6) . . 121.6(6) yes
N(4) C(6) O(6) . . 121.6(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn O(1) . . 1.991(5) yes
Zn O(3) . 2_655 1.955(5) yes
O(1) C(1) . . 1.252(8) yes
O(2) C(1) . . 1.227(9) yes
C(1) C(2) . . 1.528(9) yes
C(2) N(1) . . 1.426(10) yes
N(1) C(3) . . 1.343(10) yes
N(2) C(3) . . 1.295(9) yes
O(3) C(3) . . 1.259(7) yes
Zn O(4) . . 1.950(4) yes
Zn O(6) . 2_565 1.991(5) yes
O(4) C(4) . . 1.288(8) yes
O(5) C(4) . . 1.220(8) yes
C(4) C(5) . . 1.508(8) yes
C(5) N(3) . . 1.465(9) yes
N(3) C(6) . . 1.323(8) yes
N(4) C(6) . . 1.347(9) yes
O(6) C(6) . . 1.254(8) yes
