Bis(acetylsalicylato-κ^2^<i>O,O</i>')diaquacadmium(II)
Vásquez-Árciga, Horacio; Pérez-Benítez, Aarón; Álvarez-Hernández, Alejandro; Bernès, Sylvain; Méndez-Rojas, Miguel Angel; Acta Crystallographica Section E 60 (2004) m1621–m1623; doi:10.1107/S1600536804024717

data_2204432
_publ_section_title
;
 Bis(acetylsalicylato-\k^2^<i>O,O</i>')diaquacadmium(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1621
_journal_page_last               m1623
_journal_paper_doi               10.1107/S1600536804024717
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd (C9 H7 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H18 Cd O10'
_chemical_formula_sum            'C18 H18 Cd O10'
_chemical_formula_weight         506.72
_chemical_melting_point          563
_chemical_name_common
;
Bis(acetylsalicylato-\k^2^O,O')diaquacadmium(II)
;
_chemical_name_systematic
;
bis[2-(acetyloxy)benzoato-\k^2^O,O']diaquacadmium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   'See text'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 106.416(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.006(3)
_cell_length_b                   7.3714(6)
_cell_length_c                   10.7541(12)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.06
_cell_measurement_theta_min      4.50
_cell_volume                     1977.5(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6264
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.583
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.8564P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                2763
_reflns_number_total             2881
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6519.cif
_cod_data_source_block           I
_cod_original_cell_volume        1977.6(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204432
_cod_database_fobs_code          2204432