#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/99/2009980.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_2009980
loop_
_publ_author_name
'Quirós, M.'
_publ_section_title
;
 Silver 2-pyrimidinolate dihydrate, [Ag(C₄H₃N₂O)].2H₂O: a case
 of pseudosymmetry
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1236
_journal_page_last               1239
_journal_paper_doi               10.1107/S0108270193012995
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C4 H7 Ag1 N2 O3'
_chemical_formula_sum            'C4 H7 Ag N2 O3'
_chemical_formula_weight         239.0
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           ' SHELXTL-Plus'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   6.6030(10)
_cell_length_b                   11.933(2)
_cell_length_c                   16.743(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      15
_cell_volume                     1319.2(4)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1784
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.406
_exptl_crystal_density_meas      2.41
_exptl_crystal_description       'Brick-shaped prisms'
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.91
_refine_diff_density_min         -1.34
_refine_ls_extinction_coef       0.051(4)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   0.87
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     106
_refine_ls_number_reflns         892
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.004F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          892
_reflns_number_total             1515
_reflns_observed_criterion       F>4\sF
_cod_data_source_file            na1029.cif
_cod_data_source_block           na1029_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.004F^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^2^(F) +
0.004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C4 H7 Ag1 N2 O3'
_cod_database_code               2009980
loop_
_symmetry_equiv_pos_as_xyz
'x,  y,  z'
1/2-x,1/2+y,z
'x,  1/2-y,1/2+z'
'1/2-x,-y,  1/2+z'
'-x,  -y,  -z'
1/2+x,1/2-y,-z
'-x,  1/2+y,1/2-z'
'1/2+x,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
Ag .00063(6) .24848(2) .24795(2) .0325(3)
N(1) .0854(4) .0987(2) .3065(2) .0280(10)
C(2) .0775(6) -.0015(2) .2664(2) .0250(10)
O(2) .0613(5) -.0029(2) .1922(2) .0380(10)
N(3) .0851(4) -.1002(2) .3087(2) .0270(10)
C(4) .1308(6) -.0968(3) .3862(2) .0290(10)
C(5) .1639(6) .0017(3) .4266(2) .0320(10)
C(6) .1288(6) .0981(3) .3843(2) .0310(10)
O(1W) .1211(5) .1656(2) .0767(2) .0470(10)
O(2W) .0990(5) -.1615(3) .0671(2) .0470(10)
H(4) .141 -.166 .415 .035(7)
H(5) .209 .003 .481 .035(7)
H(6) .136 .168 .412 .035(7)
H(11W) .058(7) .157(4) .034(2) 0.066(9)
H(12W) .091(8) .116(3) .110(2) 0.066(9)
H(21W) .193(5) -.210(3) .076(3) 0.066(9)
H(22W) .088(8) -.124(4) .110(2) 0.066(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N(1) Ag N(3) 7_555 179.00(10) yes
Ag N(1) C(2) . 120.0(2) yes
Ag N(1) C(6) . 121.0(2) yes
C(2) N(1) C(6) . 118.7(3) yes
N(1) C(2) O(2) . 120.2(3) yes
N(1) C(2) N(3) . 119.5(3) yes
O(2) C(2) N(3) . 120.3(3) yes
C(2) N(3) C(4) . 118.9(3) yes
C(2) N(3) Ag 7_545 119.3(2) yes
C(4) N(3) Ag 7_545 121.5(2) yes
N(3) C(4) C(5) . 122.8(3) yes
C(4) C(5) C(6) . 115.9(3) yes
N(1) C(6) C(5) . 123.1(3) 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
Ag N(1) . . 2.114(3) yes
Ag N(3) . 7_555 2.117(3) yes
N(1) C(2) . . 1.372(4) yes
N(1) C(6) . . 1.333(5) yes
C(2) O(2) . . 1.249(5) yes
C(2) N(3) . . 1.375(4) yes
N(3) C(4) . . 1.333(5) yes
C(4) C(5) . . 1.373(5) yes
C(5) C(6) . . 1.371(5) yes
