Disilver <i>cis</i>-Butenedioate
Eriksson, L.; Kritikos, M.; Acta Crystallographica Section C 51 (1995) 1508–1510; doi:10.1107/S0108270195000606

data_2003736
_publ_contact_author
;
  Lars Eriksson
  Department of Structural Chemistry
  Arrhenius-laboratory
  Stockholm University
  S-10691 Stockholm, Sweden
;
_publ_section_title
;
 Disilver <i>cis</i>-Butenedioate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1508
_journal_page_last               1510
_journal_paper_doi               10.1107/S0108270195000606
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     '2Ag + , C4 H2 O4 2-'
_chemical_formula_sum            'C4 H2 Ag2 O4'
_chemical_formula_weight         330
_chemical_name_systematic
;
 disilver-cis-butene-dicarboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.850(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2983(6)
_cell_length_b                   9.2529(8)
_cell_length_c                   11.261(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      10.1
_cell_volume                     540.30(13)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'EMACS (Ref?, 199?)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens STOE AED-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'graphite '
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71060
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1537
_diffrn_reflns_theta_max         23.49
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.179
_exptl_absorpt_correction_T_max  0.8596
_exptl_absorpt_correction_T_min  0.7168
_exptl_absorpt_correction_type   'Integration, SHELXTL-Plus (Sheldrick, 1991)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.054
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.810
_refine_ls_extinction_coef       0.0110(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_obs          0.0234
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0189P)^2^] where P = (Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0543
_refine_ls_wR_factor_obs         0.0493
_reflns_number_observed          624
_reflns_number_total             799
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1232.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0189P)^2^] where P = (Fo^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^(Fo^2^) + (0.0189P)^2^] where P =
(Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        540.29(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003736