Silver(I) <i>o</i>-nitrobenzoate
Jaber, F.; Charbonnier, F.; Faure, R.; Gebicki, K.; Acta Crystallographica Section C 50 (1994) 1444–1447; doi:10.1107/S0108270194001381

data_2010025
_publ_section_title
;
 Silver(I) <i>o</i>-nitrobenzoate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1444
_journal_page_last               1447
_journal_paper_doi               10.1107/S0108270194001381
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C7 H4 Ag N O4'
_chemical_formula_weight         273.98
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'SDP (B. A. Frenz & Associates Inc., 1982)'
_cell_angle_alpha                90
_cell_angle_beta                 160.47(2)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   39.262(4)
_cell_length_b                   7.8970(10)
_cell_length_c                   46.352(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      16.66
_cell_measurement_theta_min      10.83
_cell_volume                     4804(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w-5/3\q '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            7946
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.47
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.24
_exptl_crystal_description       flat
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.65
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4399
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.97
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          4399
_reflns_number_total             5766
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1062.cif
_cod_data_source_block           du1062_structure_1_of_1
_cod_depositor_comments
;

    Adding symmetry operators
        1/2-x,1/2-y,-z
        1/2+x,1/2+y,z
    to the list given in _symmetry_equiv_pos_as_xyz, because:

    a) Updated list of symmetry operators forms a full group of symmetry
       operators of spacegroup 'C 1 2/c 1';

    b) Calculated summary chemical formula is now the same as given by
       the authors of publication.

    Andrius Merkys
    2014-07-01

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4804(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7 H4 Ag1 N1 O4'
_cod_database_code               2010025