A New Bimetallic Complex of Ethylenediaminetetraacetic Acid: Ag[Cu(C~10~H~13~N~2~O~8~)(H~2~O)].H~2~O
Brouca-Cabarrecq, C.; Marrot, B.; Mosset, A.; Acta Crystallographica Section C 52 (1996) 1903–1906; doi:10.1107/S0108270195014715

data_2005289
_publ_section_title
;
 A New Bimetallic Complex of Ethylenediaminetetraacetic Acid:
 Ag[Cu(C~10~H~13~N~2~O~8~)(H~2~O)].H~2~O
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1903
_journal_page_last               1906
_journal_paper_doi               10.1107/S0108270195014715
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Ag [Cu (C10 H13 N2 O8) (H2 O)] , H2 O'
_chemical_formula_moiety         'C10 H15 Ag Cu N2 O9 , H2 O'
_chemical_formula_sum            'C10 H17 Ag Cu N2 O10'
_chemical_formula_weight         496.5
_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'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90.866(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3490(7)
_cell_length_b                   17.725(2)
_cell_length_c                   10.129(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      4
_cell_volume                     1498.8(4)
_computing_cell_refinement
;
CAD4-Express Version 5.1.
;
_computing_data_collection
;
CAD4-Express Version 5.1. (Enraf-Nonius, 1993)
;
_computing_data_reduction
;
CADAK (Savariault, 1991a)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976)
;
_computing_publication_material
;
TABPUB (Savariault, 1991b)
;
_computing_structure_refinement
;
SHELX76 (Sheldrick, 1976)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2498
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        -3.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.80
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type
'analytical (Coppens, Leiserowitz & Rabinovich, 1965)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.201
_exptl_crystal_density_method    none
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.883
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     268
_refine_ls_number_reflns         1725
_refine_ls_R_factor_obs          0.0297
_refine_ls_shift/esd_max         0.489
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.9544/[\s^2^(F)+0.002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0331
_reflns_number_observed          1725
_reflns_number_total             2097
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1208.cif
_cod_data_source_block           pa1208a
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-08

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w =
0.9544/[\s^2^(F)+0.002F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.9544/[\s^2^(F)+0.002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1498.7(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005289