Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>-bis{(acetato-κ^2^<i>O</i>,<i>O</i>')bis[3-(1<i>H</i>-imidazol-1-yl-κ<i>N</i>^3^)-1-phenylpropan-1-one]cadmium} tetrahydrate
Guo, Jian-Hua; Acta Crystallographica Section E 67 (2011) m1884–; doi:10.1107/S1600536811050021

data_2232866
_publ_section_title
;
 Di-\m-acetato-\k^4^<i>O</i>:<i>O</i>-bis{(acetato-\k^2^<i>O</i>,<i>O</i>')bis[3-(1<i>H</i>-imidazol-1-yl-\k<i>N</i>^3^)-1-phenylpropan-1-one]cadmium}
 tetrahydrate
;
_journal_coeditor_code           MW2039
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1884
_journal_paper_doi               10.1107/S1600536811050021
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd2 (C2 H3 O2)4 (C12 H12 N2 O)4], 4H2 O'
_chemical_formula_moiety         'C56 H60 Cd2 N8 O12, 4(H2 O)'
_chemical_formula_sum            'C56 H68 Cd2 N8 O16'
_chemical_formula_weight         1333.98
_chemical_name_systematic
;
Di-\m-acetato-\k^4^<i>O</i>:<i>O</i>-bis{(acetato-
\k^2^<i>O</i>,<i>O</i>')bis[3-(1<i>H</i>-imidazol-1-yl-
\k<i>N</i>^3^)-1-phenylpropan-1-one]cadmium} tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.036(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.818(3)
_cell_length_b                   10.6490(17)
_cell_length_c                   15.864(3)
_cell_measurement_reflns_used    4777
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.57
_cell_volume                     2946.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT Bruker, (2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17422
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.8571
_exptl_absorpt_correction_T_min  0.8079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6806
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+1.0868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                4666
_reflns_number_total             6806
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            mw2039.cif
_cod_data_source_block           I
_cod_original_cell_volume        2946.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232866
_cod_database_fobs_code          2232866