Silver 2-pyrimidinolate dihydrate, [Ag(C~4~H~3~N~2~O)].2H~2~O: a case of pseudosymmetry
Quirós, M.; Acta Crystallographica Section C 50 (1994) 1236–1239; doi:10.1107/S0108270193012995

data_2009980
_publ_section_title
;
 Silver 2-pyrimidinolate dihydrate, [Ag(C~4~H~3~N~2~O)].2H~2~O: 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       \w
_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/[\s^2^(F) + 0.004F^2^]'
_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