#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010467.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_2010467
loop_
_publ_author_name
'Okabe, N.'
'Kohyama, Y.'
'Ikeda, K.'
_publ_section_title
;
 A Zinc(II) Complex of Creatinine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              222
_journal_page_last               224
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H14 Cl2 N6 O2 Zn'
_chemical_formula_weight         362.52
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                94.93(3)
_cell_angle_beta                 94.00(4)
_cell_angle_gamma                77.34(4)
_cell_formula_units_Z            2
_cell_length_a                   8.184(5)
_cell_length_b                   12.363(4)
_cell_length_c                   7.101(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      10.3
_cell_volume                     697.5(5)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3426
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        '1.40% decline'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  1.07
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1248
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 4F~o~^2^/\s^2^(F~o~)^2^'
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1248
_reflns_number_total             3200
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    hu1081.cif
_[local]_cod_data_source_block   hu1081_strcuture_1_of_1
_cod_original_cell_volume        697.5(6)
_cod_database_code               2010467
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn(1) .7124(2) .24890(10) .2518(2)
Cl(1) .5414(3) .2581(2) .4920(3)
Cl(2) .6093(3) .1688(2) -.0130(3)
O(1) .8070(10) .4548(6) .5098(8)
O(1') 1.0512(9) .1536(6) .0391(8)
N(1) .7760(10) .5484(7) .0550(10)
N(1') 1.1780(10) .1006(7) .5080(10)
N(2) .6870(10) .4065(7) -.1320(10)
N(2') .9270(10) .1563(7) .6620(10)
N(3) .7340(10) .4031(6) .2010(10)
N(3') .9420(10) .1666(6) .3336(9)
C(1) .7840(10) .4733(8) .3420(10)
C(1') 1.0700(10) .1390(8) .2100(10)
C(2) .8090(10) .5743(8) .2560(10)
C(2') 1.2340(10) .0919(9) .3150(10)
C(3) .7810(10) .6245(9) -.0890(10)
C(3') 1.2950(10) .0622(9) .6650(10)
C(4) .7330(10) .4509(8) .0330(10)
C(4') 1.0180(10) .1396(7) .5060(10)
H(1) .7179 .4448 -.2441
H(1') .9268 .1918 .8280
H(2) .6822 .3513 -.1295
H(2') .8277 .1719 .6495
H(2'1) 1.2714 .0230 .2646
H(3'1) 1.2811 .0130 .6837
H(2'2) 1.3225 .1175 .2972
H(3'2) 1.3792 -.0134 .6219
H(3'3) 1.2834 .1061 .7613
H(21) .7365 .6349 .2796
H(22) .9272 .5890 .2947
H(31) .7400 .6149 -.1735
H(32) .6801 .7048 -.0531
H(33) .9067 .6616 -.0651
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
Cl(1) Zn(1) Cl(2) 110.50(10) yes
Cl(1) Zn(1) N(3) 110.0(2) yes
Cl(1) Zn(1) N(3') 108.3(2) yes
Cl(2) Zn(1) N(3) 109.0(2) yes
Cl(2) Zn(1) N(3') 112.6(2) yes
N(3) Zn(1) N(3') 106.5(3) yes
C(2) N(1) C(3) 123.1(8) yes
C(2) N(1) C(4) 108.5(7) yes
C(3) N(1) C(4) 128.3(8) yes
C(2') N(1') C(3') 121.0(8) yes
C(2') N(1') C(4') 109.1(7) yes
C(3') N(1') C(4') 129.8(8) yes
Zn(1) N(3) C(1) 121.1(6) yes
N(1) C(4) N(2) 123.9(8) yes
N(1) C(4) N(3) 113.0(8) yes
N(2) C(4) N(3) 123.1(9) yes
Zn(1) N(3) C(4) 130.3(6) yes
C(1) N(3) C(4) 107.7(8) yes
Zn(1) N(3') C(1') 121.4(5) yes
Zn(1) N(3') C(4') 133.2(6) yes
C(1') N(3') C(4') 104.9(7) yes
O(1) C(1) N(3) 125.6(9) yes
O(1) C(1) C(2) 126.1(9) yes
N(3) C(1) C(2) 108.2(8) yes
O(1') C(1') N(3') 124.0(9) yes
O(1') C(1') C(2') 125.8(9) yes
N(3') C(1') C(2') 110.2(7) yes
N(1) C(2) C(1) 102.5(8) yes
N(1') C(2') C(1') 100.2(7) yes
N(1') C(4') N(2') 123.9(8) yes
N(1') C(4') N(3') 115.6(7) yes
N(2') C(4') N(3') 120.4(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn(1) Cl(1) 2.261(3) yes
Zn(1) Cl(2) 2.249(3) yes
Zn(1) N(3) 2.022(7) yes
Zn(1) N(3') 2.009(7) yes
O(1) C(1) 1.220(10) yes
O(1') C(1') 1.230(10) yes
N(1) C(2) 1.450(10) yes
N(1) C(3) 1.460(10) yes
N(1) C(4) 1.320(10) yes
N(1') C(2') 1.460(10) yes
N(1') C(3') 1.460(10) yes
N(1') C(4') 1.290(10) yes
N(2) C(4) 1.320(10) yes
N(2') C(4') 1.350(10) yes
N(3) C(1) 1.360(10) yes
N(3) C(4) 1.370(10) yes
N(3') C(1') 1.380(10) yes
N(3') C(4') 1.363(9) yes
C(1) C(2) 1.500(10) yes
C(1') C(2') 1.510(10) yes
N(2) H(2) 0.684 no
N(2) H(1) 1.052 no
N(2') H(2') 0.792 no
N(2') H(1') 1.228 no
C(2) H(21) 0.860 no
C(2) H(22) 1.034 no
C(2') H(2'1) 0.891 no
C(2') H(2'2) 0.874 no
C(3) H(31) 0.682 no
C(3) H(32) 1.167 no
C(3) H(33) 1.207 no
C(3') H(3'1) 0.671 no
C(3') H(3'2) 1.069 no
C(3') H(3'3) 0.833 no