#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004048.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_2004048
loop_
_publ_author_name
'Egan, T. J.'
'Baldwin, D. A.'
'Denner, L.'
'Levendis, D. C.'
'Marques, H. M.'
_publ_section_title
;Guanidinium
 β-cis-(Carbonato-O,O')(N,N'-ethylenediaminediacetato-N,N',O,O'')cobaltate(III)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1994
_journal_page_last               1997
_journal_paper_doi               10.1107/S010827019500463X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C7 H10 Co N2 O7 , C H6 N3'
_chemical_formula_sum            'C8 H16 Co N5 O7'
_chemical_formula_weight         353.19
_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'
_cell_angle_alpha                90
_cell_angle_beta                 99.04(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.631(3)
_cell_length_b                   11.0660(10)
_cell_length_c                   10.563(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      15.9
_cell_volume                     1342.7(5)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4089
_diffrn_reflns_theta_max         29.97
_diffrn_standards_decay_%        'random fluctuations'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      1.76
_exptl_crystal_description       'rectangular needle'
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.906
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3912
_refine_ls_R_factor_obs          0.0349
_refine_ls_shift/esd_max         -0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fₒ)+0.1P²] P = [(Fₒ²+2Fc²)/3]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0810
_reflns_number_observed          3912
_reflns_number_total             3912
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ns1000.cif
_cod_data_source_block           ns1000a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F~o~)+0.1P^2^] P =
[(F~o~^2^+2F~c~^2^)/3]' 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~o~)+0.1P^2^] P = [(F~o~^2^+2F~c~^2^)/3]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1342.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004048
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-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
Co .3006(1) .2294(1) .0991(1) 0.023(1)
O(1) .4107(1) .2541(2) -.0145(1) 0.030(1)
O(2) .5991(2) .2895(2) -.0116(2) 0.043(1)
O(3) .0147(2) .1751(2) -.1372(2) 0.050(1)
O(4) .1918(1) .1521(1) -.0291(2) 0.031(1)
O(5) .3572(1) .0794(1) .1740(2) 0.029(1)
O(6) .2117(1) .1793(2) .2254(2) 0.030(1)
O(7) .2606(2) .0032(2) .3257(2) 0.043(1)
N(1) .4050(2) .3241(2) .2176(2) 0.029(1)
N(2) .2177(2) .3743(2) .0462(2) 0.029(1)
N(3) -.0476(2) .0964(2) .1587(3) 0.043(1)
N(4) -.1532(2) .2713(2) .1433(3) 0.049(1)
N(5) -.2259(2) .1048(2) .0318(3) 0.048(1)
C(1) .5134(2) .2826(2) .0427(2) 0.030(1)
C(2) .5234(2) .3055(3) .1851(2) 0.035(1)
C(3) .3672(2) .4530(2) .2046(3) 0.040(1)
C(4) .2373(2) .4558(2) .1581(2) 0.037(1)
C(5) .0972(2) .3382(2) -.0033(3) 0.037(1)
C(6) .0987(2) .2133(2) -.0634(2) 0.036(1)
C(7) .2761(2) .0807(2) .2462(2) 0.030(1)
C(8) -.1434(2) .1569(2) .1113(2) 0.034(1)
H(1) .0110(25) .1332(28) .1990(27) .44(3)
H(2) -.0417(26) .0345(29) .1418(30) .44(3)
H(3) -.1091(25) .2978(27) .2075(29) .44(3)
H(4) -.2187(26) .3044(27) .1196(29) .44(3)
H(5) -.2814(26) .1391(29) .0042(28) .44(3)
H(6) -.2252(25) .0351(28) .0138(29) .44(3)
H(7) .5603(2) .2370(3) .2324(2) .43(3)
H(8) .5709(2) .3765(3) .2084(2) .43(3)
H(9) .4080(2) .4941(2) .1438(3) .43(3)
H(10) .3850(2) .4937(2) .2866(3) .43(3)
H(11) .1950(2) .4277(2) .2246(2) .43(3)
H(12) .2119(2) .5371(2) .1337(2) .43(3)
H(13) .0621(2) .3960(2) -.0669(3) .43(3)
H(14) .0516(2) .3365(2) .0660(3) .43(3)
H(15) .4027(2) .2957(2) .3071(2) .44(3)
H(16) .2526(2) .4116(2) -.0252(2) .44(3)
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(1) Co N(1) 85.04(7) yes
N(2) Co O(4) 85.40(8) yes
O(5) Co O(6) 69.24(7) yes
N(1) Co N(2) 88.32(8) yes
N(1) Co O(5) 93.62(8) yes
Co O(6) C(7) 89.99(13) yes
O(6) Co O(4) 89.67(7) no
O(6) Co O(1) 168.45(7) no
O(4) Co O(1) 93.07(7) no
O(6) Co N(2) 98.33(8) no
O(1) Co N(2) 93.08(8) no
O(4) Co O(5) 92.98(7) no
O(1) Co O(5) 99.40(7) no
N(2) Co O(5) 167.49(7) no
O(6) Co N(1) 93.44(8) no
O(4) Co N(1) 173.35(8) no
C(1) O(1) Co 113.82(14) no
C(6) O(4) Co 113.7(2) no
C(7) O(5) Co 89.92(13) no
C(2) N(1) C(3) 112.4(2) no
C(2) N(1) Co 106.78(14) no
C(3) N(1) Co 108.4(2) no
C(2) N(1) H(15) 109.72(12) no
C(3) N(1) H(15) 109.72(13) no
Co N(1) H(15) 109.72(6) no
C(5) N(2) C(4) 118.0(2) no
C(5) N(2) Co 106.6(2) no
C(4) N(2) Co 105.7(2) no
C(5) N(2) H(16) 108.74(13) no
C(4) N(2) H(16) 108.74(13) no
Co N(2) H(16) 108.74(6) no
C(8) N(3) H(1) 120(2) no
C(8) N(3) H(2) 120(3) no
H(1) N(3) H(2) 119(3) no
C(8) N(4) H(3) 119(2) no
C(8) N(4) H(4) 117(2) no
H(3) N(4) H(4) 120(3) no
C(8) N(5) H(5) 121(3) no
C(8) N(5) H(6) 123(2) no
H(5) N(5) H(6) 115(3) no
O(2) C(1) O(1) 123.8(2) no
O(2) C(1) C(2) 120.9(2) no
O(1) C(1) C(2) 115.4(2) no
N(1) C(2) C(1) 108.9(2) no
N(1) C(2) H(7) 109.91(13) no
C(1) C(2) H(7) 109.91(14) no
N(1) C(2) H(8) 109.91(13) no
C(1) C(2) H(8) 109.91(13) no
H(7) C(2) H(8) 108.3 no
N(1) C(3) C(4) 108.3(2) no
N(1) C(3) H(9) 110.04(13) no
N(1) C(3) H(10) 110.04(13) no
C(4) C(3) H(10) 110.04(13) no
H(9) C(3) H(10) 108.4 no
N(2) C(4) C(3) 105.6(2) no
N(2) C(4) H(11) 110.63(13) no
C(3) C(4) H(11) 110.63(14) no
N(2) C(4) H(12) 110.63(13) no
C(3) C(4) H(12) 110.63(14) no
H(11) C(4) H(12) 108.8 no
N(2) C(5) C(6) 108.8(2) no
N(2) C(5) H(13) 109.93(13) no
C(6) C(5) H(13) 109.93(13) no
N(2) C(5) H(14) 109.93(13) no
C(6) C(5) H(14) 109.93(14) no
H(13) C(5) H(14) 108.3 no
O(3) C(6) O(4) 123.5(3) no
O(3) C(6) C(5) 121.2(2) no
O(4) C(6) C(5) 115.2(2) no
O(7) C(7) O(5) 126.0(2) no
O(7) C(7) O(6) 123.2(2) no
O(5) C(7) O(6) 110.8(2) no
N(5) C(8) N(4) 120.2(3) no
N(5) C(8) N(3) 120.5(2) no
N(4) C(8) N(3) 119.2(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co O(1) 1.907(2) yes
Co N(1) 1.914(2) yes
Co O(5) 1.910(2) yes
Co O(4) 1.905(2) yes
Co N(2) 1.909(2) yes
Co O(6) 1.895(2) yes
O(1) C(1) 1.290(3) no
O(2) C(1) 1.228(3) no
O(3) C(6) 1.225(3) no
O(4) C(6) 1.280(3) no
O(5) C(7) 1.303(3) no
O(6) C(7) 1.322(3) no
O(7) C(7) 1.234(3) no
N(1) C(2) 1.486(3) no
N(1) C(3) 1.492(3) no
N(1) H(15) 1.00 no
N(2) C(5) 1.471(3) no
N(2) C(4) 1.476(3) no
N(2) H(16) 1.00 no
N(3) C(8) 1.329(3) no
N(3) H(1) 0.85(3) no
N(3) H(2) 0.71(3) no
N(4) C(8) 1.320(3) no
N(4) H(3) 0.84(3) no
N(4) H(4) 0.85(3) no
N(5) C(8) 1.306(3) no
N(5) H(5) 0.77(3) no
N(5) H(6) 0.79(3) no
C(1) C(2) 1.511(3) no
C(2) H(7) 0.97 no
C(2) H(8) 0.97 no
C(3) C(4) 1.514(3) no
C(3) H(9) 0.97 no
C(3) H(10) 0.97 no
C(4) H(11) 0.97 no
C(4) H(12) 0.97 no
C(5) C(6) 1.523(4) no
C(5) H(13) 0.97 no
C(5) H(14) 0.97 no
