A rhombohedral polymorph of aqua(malonato)cadmium(II) hydrate
Naumov, Pancě; Ristova, Mirjana; Sǒptrajanov, Bojan; Kim, Moon-Jib; Lee, Han-Jun; Ng, Seik Weng; Acta Crystallographica Section E 57 (2001) m14–m16; doi:10.1107/S1600536800018833

data_2200024
_publ_section_title
;
 A rhombohedral polymorph of aqua(malonato)cadmium(II) hydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m14
_journal_page_last               m16
_journal_paper_doi               10.1107/S1600536800018833
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cd (C3 H2 O4) (H2 O)], H2 O'
_chemical_formula_moiety         '(C3 H2 O4), Cd, 2(H2 O)'
_chemical_formula_sum            'C3 H6 Cd O6'
_chemical_formula_weight         250.48
_chemical_name_systematic
;
aqua(malonato)cadmium(II) hydrate
;
_space_group_IT_number           148
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   17.0355(9)
_cell_length_b                   17.0355(9)
_cell_length_c                   12.3934(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      7.5
_cell_volume                     3114.8(3)
_computing_cell_refinement
'CELDIM  in CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_av_sigmaI/netI    .044
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2010
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.13
_exptl_absorpt_correction_T_max  .535
_exptl_absorpt_correction_T_min  .458
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(North et al., 1968) in the WinGX suite (Farrugia, 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         .95
_refine_diff_density_min         -.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          .034
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0486P)^2^+11.6164P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .088
_reflns_number_gt                1123
_reflns_number_total             1223
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2200024
_cod_database_fobs_code          2200024