Self-assembly of new three-dimensional molecular architectures of Cd(II) and Ag(I)‒Na(I) using croconate as a building block
Maji, Tapas Kumar; Konar, Sanjit; Mostafa, Golam; Zangrando, Ennio; Lu, Tian-Huey; Ray Chaudhuri, Nirmalendu; Dalton Transactions  (2003) 171–; doi:10.1039/b208933p

data_7012221
_publ_section_title
;
 Self-assembly of new three-dimensional molecular architectures of
 Cd(II) and Ag(I)--Na(I) using croconate as a building block
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              171
_journal_paper_doi               10.1039/b208933p
_journal_year                    2003
_chemical_formula_sum            'C5 H4 Ag Na O7'
_chemical_formula_weight         306.94
_chemical_name_systematic
;
silver(i)sodium(i)croconate solvated
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.890(4)
_cell_length_b                   6.243(4)
_cell_length_c                   14.452(5)
_cell_measurement_temperature    293(2)
_cell_volume                     802.1(7)
_computing_cell_refinement       'mosflm (j. appl. cryst., 1993, 21, 67)'
_computing_data_collection       'nonius xpress'
_computing_data_reduction        'mosflm (j. appl. cryst., 1993, 21, 67)'
_computing_molecular_graphics    'ortep3/windows (farrugia,1997)'
_computing_publication_material  'wingx 1.63 (farrugia, 1999)'
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_computing_structure_solution    'shelxs-97 (sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1886
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_T_max  1.1093
_exptl_absorpt_correction_T_min  0.4327
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         959
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.9462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                809
_reflns_number_total             959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208933p.txt
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      'P bcm'
_cod_database_code               7012221