#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/98/2009844.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_2009844
loop_
_publ_author_name
'Shaver, A.'
'Ng, J.B.'
'Hynes, R.C.'
'Posner, B.I.'
_publ_section_title
;
 Potassium
 (5-nitro-1,10-phenanthroline-N¹,N¹⁰)oxodiperoxovanadate(V)
 dihydrate: an insulin-mimetic peroxovanadate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1044
_journal_page_last               1046
_journal_paper_doi               10.1107/S0108270193013915
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H11 K N3 O9 V'
_chemical_formula_weight         431.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                73.08(4)
_cell_angle_beta                 75.90(4)
_cell_angle_gamma                77.04(4)
_cell_formula_units_Z            2
_cell_length_a                   6.972(3)
_cell_length_b                   10.058(6)
_cell_length_c                   12.131(6)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    294
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     778.5(7)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2252
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        8.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.94
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange-yellow
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.46
_refine_ls_goodness_of_fit_obs   1.65
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     229
_refine_ls_number_reflns         1260
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.076
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[σ(Fₒ)]² + 0.0001(Fₒ)²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1260
_reflns_number_total             2052
_reflns_observed_criterion       I~net~>2.5\sI~net~
_cod_data_source_file            br1055.cif
_cod_data_source_block           br1055_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s(F~o~)]^2^ +
0.0001(F~o~)^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(F~o~)]^2^ + 0.0001(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 H11 K1 N3 O9 V1'
_cod_database_code               2009844
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V .2669(2) .80614(15) .18312(12)
K .2997(3) 1.0164(2) -.10659(17)
O(1) .2544(9) .9662(5) .1888(5)
O(2) -.0052(8) .7926(6) .2054(5)
O(3) .0931(9) .8203(6) .0827(5)
O(4) .5482(9) .7433(6) .1732(5)
O(5) .4857(9) .7874(6) .0597(5)
O(6) .2488(10) .0679(6) .5145(5)
O(7) .4023(9) .0891(6) .6403(5)
N(1) .2891(9) .5610(6) .2229(5)
N(2) .2351(9) .7227(6) .3693(5)
N(3) .3184(11) .1392(6) .5566(6)
C(1) .3189(13) .4850(9) .1479(7)
C(2) .3441(15) .3367(9) .1800(8)
C(3) .3423(14) .2680(9) .2953(7)
C(4) .3055(12) .3447(8) .3801(6)
C(5) .2980(12) .2912(7) .5044(7)
C(6) .2677(12) .3725(8) .5807(7)
C(7) .2409(12) .5217(8) .5373(6)
C(8) .2062(12) .6113(8) .6118(6)
C(9) .1833(13) .7542(8) .5636(7)
C(10) .1990(12) .8066(8) .4421(7)
C(11) .2520(11) .5809(8) .4162(6)
C(12) .2849(12) .4922(8) .3380(7)
O(W1) .1207(12) .8325(7) -.1756(6)
O(W2) .185(2) .5085(14) .8933(11)
O(W2)' .108(2) .4131(15) .9188(13)
H(1) .324 .539 .055
H(2) .404 .274 .117
H(3) .377 .155 .330
H(6) .279 .319 .670
H(8) .196 .566 .705
H(9) .178 .817 .624
H(10) .195 .915 .391
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) V O(2) 102.0(3) yes
O(1) V O(3) 104.4(3) yes
O(1) V O(4) 99.5(3) yes
O(1) V O(5) 102.1(3) yes
O(1) V N(1) 166.2(3) yes
O(1) V N(2) 94.2(3) yes
O(2) V O(3) 45.5(3) yes
O(2) V O(4) 157.8(3) yes
O(2) V O(5) 132.9(3) yes
O(2) V N(1) 79.7(2) yes
O(2) V N(2) 85.8(2) yes
O(3) V O(4) 132.5(3) yes
O(3) V O(5) 89.3(3) yes
O(3) V N(1) 86.7(3) yes
O(3) V N(2) 130.2(3) yes
O(4) V O(5) 45.4(3) yes
O(4) V N(1) 78.1(2) yes
O(4) V N(2) 87.4(2) yes
O(5) V N(1) 86.1(3) yes
O(5) V N(2) 131.7(3) yes
N(1) V N(2) 72.2(2) yes
V O(2) O(3) 67.0(3) yes
V O(3) O(2) 67.4(3) yes
V O(4) O(5) 66.3(3) yes
V O(5) O(4) 68.3(3) yes
V N(1) C(1) 127.7(5) yes
V N(1) C(12) 114.3(5) yes
C(1) N(1) C(12) 117.7(7) yes
V N(2) C(10) 121.6(5) yes
V N(2) C(11) 120.1(5) yes
C(10) N(2) C(11) 118.3(6) yes
O(6) N(3) O(7) 122.8(6) yes
O(6) N(3) C(5) 118.3(6) yes
O(7) N(3) C(5) 118.9(7) yes
N(1) C(1) C(2) 123.5(8) no
C(1) C(2) C(3) 118.6(8) no
C(2) C(3) C(4) 120.3(7) no
C(3) C(4) C(5) 128.1(7) no
C(3) C(4) C(12) 116.2(7) no
C(5) C(4) C(12) 115.6(7) no
N(3) C(5) C(4) 119.8(7) no
N(3) C(5) C(6) 115.6(7) no
C(4) C(5) C(6) 124.6(7) no
C(5) C(6) C(7) 119.1(7) no
C(6) C(7) C(8) 121.8(7) no
C(6) C(7) C(11) 119.2(7) no
C(8) C(7) C(11) 119.0(7) no
C(7) C(8) C(9) 118.6(7) no
C(8) C(9) C(10) 119.8(7) no
N(2) C(10) C(9) 122.5(7) no
N(2) C(11) C(7) 121.8(7) no
N(2) C(11) C(12) 118.0(6) yes
C(7) C(11) C(12) 120.3(7) no
N(1) C(12) C(4) 123.6(7) no
N(1) C(12) C(11) 115.2(6) yes
C(4) C(12) C(11) 121.1(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
V O(1) 1.614(6) yes
V O(2) 1.880(6) yes
V O(3) 1.875(6) yes
V O(4) 1.906(6) yes
V O(5) 1.878(6) yes
V N(1) 2.347(6) yes
V N(2) 2.142(6) yes
O(2) O(3) 1.452(8) yes
O(4) O(5) 1.460(8) yes
O(6) N(3) 1.225(9) yes
O(7) N(3) 1.219(9) yes
N(1) C(1) 1.303(11) yes
N(1) C(12) 1.363(9) no
N(2) C(10) 1.337(10) no
N(2) C(11) 1.363(9) no
N(3) C(5) 1.463(9) no
C(1) C(2) 1.409(12) no
C(2) C(3) 1.366(12) no
C(3) C(4) 1.401(11) no
C(4) C(5) 1.438(11) no
C(4) C(12) 1.408(11) no
C(5) C(6) 1.357(11) no
C(6) C(7) 1.423(10) no
C(7) C(8) 1.398(11) no
C(7) C(11) 1.406(10) no
C(8) C(9) 1.374(11) no
C(9) C(10) 1.398(11) no
C(11) C(12) 1.429(11) no
