#------------------------------------------------------------------------------
#$Date: 2017-01-19 18:22:45 +0200 (Thu, 19 Jan 2017) $
#$Revision: 190732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/39/2003902.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_2003902
loop_
_publ_author_name
'Choi, J.-H.'
'Suh, I.-H.'
'Kwak, S.-H.'
_publ_section_title
;[Bis(3-aminopropyl)amine-N,N',N''][glycylglycinato(2--)-N,N',O]chromium(III)
 Perchlorate Monohydrate, [Cr(C₄H₆N₂O₃)(C₆H₁₇N₃)]ClO₄.H₂O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1745
_journal_page_last               1748
_journal_paper_doi               10.1107/S0108270195002800
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H25 Cl Cr N5 O8'
_chemical_formula_weight         430.79
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.783(1)
_cell_length_b                   16.365(4)
_cell_length_c                   8.981(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.13
_cell_measurement_theta_min      10.09
_cell_volume                     1731.8(5)
_computing_cell_refinement
;
Enraf-Nonius (1985). Structure Determination Package, Enraf-Nonius,
Delft, The Netherlands.
;
_computing_data_collection
;
Enraf-Nonius (1985). Structure Determination Package, Enraf-Nonius,
Delft, The Netherlands.
;
_computing_data_reduction
;
Enraf-Nonius (1985). Structure Determination Package, Enraf-Nonius,
Delft, The Netherlands.
;
_computing_molecular_graphics
;
Ortep (1971). Report ORNL-3794, revised. Oak Ridge National Laboratory,
Tennessee, USA.
;
_computing_publication_material
;
GEOM (1978). Seoul National Univ., Korea.
;
_computing_structure_refinement
;
SHELX76 (1976). Program for Crystal Structure Determination. Univ
of Cambridge, England.
;
_computing_structure_solution
;
Multan87 (1987). Computer Programs for the Automatic Solution of Crystal
Structures from X-Ray Diffraction Data.
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1617
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_description       block
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.4815
_refine_ls_number_parameters     251
_refine_ls_number_reflns         1417
_refine_ls_R_factor_obs          0.0416
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0416
_reflns_number_observed          1417
_reflns_number_total             1587
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            jz1012.cif
_cod_data_source_block           jz1012a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_cell_volume        1731.8(8)
_cod_original_formula_sum        'C10 H25 Cl1 Cr1 N5 O8'
_cod_database_code               2003902
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cr Cr .1197(1) .6736(1) .9118(1) .022(1)
Cl Cl .5906(2) .5599(1) 1.7198(2) .041(1)
O(1) O -.0120(4) .7175(3) 1.0211(5) .028(3)
O(2) O .2885(5) .5636(3) 1.2560(6) .044(3)
O(3) O -.0789(4) .7441(3) 1.2458(6) .041(3)
O(4) O .4813(6) .5667(5) 1.6564(10) .098(6)
O(5) O .6410(8) .6363(4) 1.7416(11) .115(7)
O(6) O .5863(12) .5184(9) 1.8460(11) .199(12)
O(7) O .6553(7) .5190(6) 1.6149(11) .122(7)
O(W) O .2724(5) .6407(5) 1.5268(6) .069(4)
N(1) N .1663(5) .6405(3) 1.1126(6) .028(3)
N(2) N .2750(5) .6166(4) .8610(6) .028(3)
N(3) N .0411(5) .5600(3) .8853(7) .034(3)
N(4) N .0689(5) .7071(4) .6917(7) .033(3)
N(5) N .2063(5) .7834(3) .9494(7) .036(4)
C(1) C -.0702(7) .5569(6) .8074(10) .051(5)
C(2) C -.0614(8) .5875(6) .6497(9) .051(5)
C(3) C -.0446(6) .6791(6) .6397(9) .052(5)
C(4) C .0751(8) .7966(5) .6529(10) .056(6)
C(5) C .1809(8) .8382(5) .6937(10) .054(6)
C(6) C .1850(11) .8570(6) .8600(11) .069(7)
C(7) C .3235(7) .5790(5) .9965(8) .039(5)
C(8) C .2556(6) .5947(4) 1.1337(7) .027(4)
C(9) C .0884(6) .6631(5) 1.2318(8) .036(4)
C(10) C -.0075(6) .7115(4) 1.1657(8) .028(4)
H(1W) H .2852 .6132 1.4247 .059(24)
H(2W) H .3389 .6555 1.5749 .093(37)
H(1N2) H .3335(5) .6615(4) .8178(6) .072(29)
H(2N2) H .2610(5) .5698(4) .7781(6) .058(26)
H(1N3) H .0285(5) .5348(3) .9952(7) .039(21)
H(2N3) H .0989(5) .5216(3) .8236(7) .074(31)
HN(4) H .1345(5) .6734(4) .6344(7) .084(2)
H(1N5) H .2954(5) .7697(3) .9369(7) .112(41)
H(2N5) H .1891(5) .8002(3) 1.0635(7) .155(55)
H(11) H -.0998(7) .4944(6) .8057(10) .064(28)
H(12) H -.1302(7) .5944(6) .8673(10) .032(19)
H(21) H .0098(8) .5578(6) .5967(9) .041(20)
H(22) H -.1386(8) .5718(6) .5915(9) .067(25)
H(31) H -.1087(6) .7085(6) .7070(9) .052(23)
H(32) H -.0549(6) .6974(6) .5249(9) .097(38)
H(41) H .0062(8) .8273(5) .7090(10) .093(35)
H(42) H .0644(8) .8023(5) .5339(10) .088(35)
H(51) H .2518(8) .7995(5) .6652(10) .096(38)
H(52) H .1868(8) .8948(5) .6323(10) .208(75)
H(61) H .1048(11) .8831(6) .8933(11) .085(34)
H(62) H .2522(11) .9005(6) .8805(11) .081(32)
H(71) H .3285(7) .5137(5) .9795(8) .071(29)
H(72) H .4078(7) .6033(5) 1.0131(8) .058(26)
H(91) H .0555(6) .6086(5) 1.2842(8) .047(23)
H(92) H .1324(6) .6996(5) 1.3136(8) .082(32)
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
N(1) Cr O(1) 82.1(2) yes
N(2) Cr O(1) 162.6(2) yes
N(2) Cr N(1) 80.4(2) yes
N(3) Cr O(1) 91.8(2) yes
N(3) Cr N(1) 89.0(2) yes
N(3) Cr N(2) 88.1(2) yes
N(4) Cr O(1) 98.4(2) yes
N(4) Cr N(1) 179.4(5) yes
N(4) Cr N(2) 99.0(2) yes
N(4) Cr N(3) 89.9(2) yes
N(5) Cr O(1) 89.5(2) yes
N(5) Cr N(1) 87.3(2) yes
N(5) Cr N(2) 89.5(2) yes
N(5) Cr N(3) 175.6(2) yes
N(5) Cr N(4) 93.8(2) yes
C(10) O(1) Cr 115.9(5) yes
C(8) N(1) Cr 121.2(5) yes
C(9) N(1) Cr 115.4(4) yes
C(6) N(5) Cr 122.2(6) yes
C(7) N(2) Cr 110.0(4) yes
C(1) N(3) Cr 118.3(5) yes
C(3) N(4) Cr 117.6(5) yes
C(4) N(4) Cr 116.7(5) yes
C(4) N(4) C(3) 105.7(6) yes
C(9) N(1) C(8) 123.1(6) yes
C(2) C(1) N(3) 111.7(7) yes
C(3) C(2) C(1) 113.2(7) yes
C(2) C(3) N(4) 113.8(7) yes
C(5) C(4) N(4) 115.8(7) yes
C(6) C(5) C(4) 111.4(9) yes
C(5) C(6) N(5) 112.1(7) yes
C(8) C(7) N(2) 113.6(5) yes
N(1) C(8) O(2) 127.0(6) yes
C(7) C(8) O(2) 118.8(6) yes
C(7) C(8) N(1) 114.3(6) yes
C(10) C(9) N(1) 108.5(6) yes
O(3) C(10) O(1) 121.5(7) yes
C(9) C(10) O(1) 117.6(6) yes
C(9) C(10) O(3) 120.8(6) yes
H(1N2) N(2) Cr 109.3(2) no
H(1N2) N(2) C(7) 109.3(4) no
H(2N2) N(2) Cr 109.3(2) no
H(2N2) N(2) C(7) 109.3(4) no
H(2N2) N(2) H(1N2) 109.5 no
H(1N3) N(3) Cr 107.2(2) no
H(1N3) N(3) C(1) 107.2(4) no
H(2N3) N(3) Cr 107.2(2) no
H(2N3) N(3) C(1) 107.2(4) no
H(2N3) N(3) H(1N3) 109.5 no
HN(4) N(4) Cr 96.3(2) no
H(1N5) N(5) Cr 106.2(2) no
H(1N5) N(5) C(6) 105.9(6) no
H(2N5) N(5) Cr 106.2(2) no
H(2N5) N(5) C(6) 105.9(6) no
H(2N5) N(5) H(1N5) 109.5 no
H(11) C(1) N(3) 108.9(4) no
H(11) C(1) C(2) 108.9(5) no
H(12) C(1) N(3) 108.9(4) no
H(12) C(1) C(2) 108.9(5) no
H(12) C(1) H(11) 109.5 no
H(21) C(2) C(1) 108.5(5) no
H(21) C(2) C(3) 108.5(5) no
H(22) C(2) C(1) 108.5(4) no
H(22) C(2) C(3) 108.5(4) no
H(22) C(2) H(21) 109.5 no
H(31) C(3) N(4) 108.4(4) no
H(31) C(3) C(2) 108.4(5) no
H(32) C(3) N(4) 108.4(4) no
H(32) C(3) C(2) 108.4(5) no
H(32) C(3) H(31) 109.5 no
H(41) C(4) N(4) 107.9(4) no
H(41) C(4) C(5) 107.9(5) no
H(42) C(4) N(4) 107.9(4) no
H(42) C(4) C(5) 107.9(5) no
H(42) C(4) H(41) 109.5 no
H(51) C(5) C(4) 109.0(5) no
H(51) C(5) C(6) 109.0 no
H(52) C(5) C(4) 109.0(5) no
H(52) C(5) C(6) 109.0(5) no
H(52) C(5) H(51) 109.5 no
H(61) C(6) N(5) 108.8(5) no
H(61) C(6) C(5) 108.8(6) no
H(62) C(6) N(5) 108.8(5) no
H(62) C(6) C(5) 108.8(6) no
H(62) C(6) H(61) 109.5 no
H(71) C(7) N(2) 108.4(4) no
H(71) C(7) C(8) 108.4(4) no
H(72) C(7) N(2) 108.4(4) no
H(72) C(7) C(8) 108.4(4) no
H(72) C(7) H(71) 109.5000 no
H(91) C(9) N(1) 109.7(4) no
H(91) C(9) C(10) 109.7(4) no
H(92) C(9) N(1) 109.7(4) no
H(92) C(9) C(10) 109.7(4) no
H(92) C(9) H(91) 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr O(1) 1.972(5) yes
Cr N(1) 1.961(5) yes
Cr N(2) 2.104(6) yes
Cr N(3) 2.091(6) yes
Cr N(4) 2.137(6) yes
Cr N(5) 2.094(5) yes
O(1) C(10) 1.303(8) yes
O(2) C(8) 1.270(8) yes
O(3) C(10) 1.229(8) yes
N(1) C(8) 1.306(8) yes
N(1) C(9) 1.458(9) yes
N(2) C(7) 1.479(9) yes
N(3) C(1) 1.487(10) yes
N(4) C(3) 1.490(9) yes
N(4) C(4) 1.507(11) yes
N(5) C(6) 1.468(11) yes
N(2) H(1N2) 1.08 no
N(2) H(2N2) 1.08 no
N(3) H(1N3) 1.08 no
N(3) H(2N3) 1.08 no
N(4) HN(4) 1.08 no
N(5) H(1N5) 1.08 no
N(5) H(2N5) 1.08 no
C(1) H(11) 1.08 no
C(1) H(12) 1.08 no
C(2) H(21) 1.08 no
C(2) H(22) 1.08 no
C(3) H(31) 1.08 no
C(3) H(32) 1.08 no
C(4) H(41) 1.08 no
C(4) H(42) 1.08 no
C(5) H(51) 1.08 no
C(5) H(52) 1.08 no
C(6) H(61) 1.08 no
C(6) H(62) 1.08 no
C(7) H(71) 1.08 no
C(7) H(72) 1.08 no
C(9) H(91) 1.08 no
C(9) H(92) 1.08 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N(1) C(9) C(10) O(1) 6.8(6) yes
N(1) C(9) C(10) O(3) -173.2(9) yes
N(2) C(7) C(8) O(2) 178.5(9) yes
N(2) C(7) C(8) N(1) -1.6(6) yes
N(3) C(1) C(2) C(3) -71.8(8) yes
N(4) C(4) C(5) C(6) -77.1(9) yes
C(1) C(2) C(3) N(4) 69.9(8) yes
C(3) N(4) C(4) C(5) -179.9(9) yes
C(4) N(4) C(3) C(2) 172.1(9) yes
C(4) C(5) C(6) N(5) 74.2(9) yes
C(8) N(1) C(9) C(10) -176.6(9) yes
C(9) N(1) C(8) O(2) -.2(7) yes
C(9) N(1) C(8) C(7) 179.9(9) yes
