A novel three-dimensional Cd^II^ metal‒organic framework based on [Cd~6~(malonate)~6~] metallomacrocycles with zeolite SOD (sodalite) topology: poly[ammine-μ~3~-malonato-cadmium(II)]
Yuan, Shuai; Liu, Mei-Jiao; Xie, Han-Yi; Xu, Meng-Zhen; Sun, Di; Acta Crystallographica Section C 68 (2012) m57–m60; doi:10.1107/S0108270112003277

data_2018410
_publ_section_title
;
 A novel three-dimensional Cd^II^ metal--organic framework based on
 [Cd~6~(malonate)~6~] metallomacrocycles with zeolite SOD (sodalite)
 topology: poly[ammine-\m~3~-malonato-cadmium(II)]
;
_journal_coeditor_code           FA3269
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m57
_journal_page_last               m60
_journal_paper_doi               10.1107/S0108270112003277
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C3 H2 O4) (N H3)]'
_chemical_formula_sum            'C3 H5 Cd N O4'
_chemical_formula_weight         231.48
_chemical_name_systematic
;
poly[ammine-\m~3~-malonato-cadmium(II)]
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   17.3662(8)
_cell_length_b                   17.3662(8)
_cell_length_c                   11.4425(10)
_cell_measurement_reflns_used    4821
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      60.772
_cell_measurement_theta_min      4.473
_cell_volume                     2988.6(3)
_computing_cell_refinement       'APEX2 (Bruker,2005)'
_computing_data_collection       'APEX2 (Bruker,2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '/w and /f'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5110
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    3.233
_exptl_absorpt_correction_T_max  0.7820
_exptl_absorpt_correction_T_min  0.7381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.293
_refine_ls_extinction_coef       0.00123(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1317
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0121P)^2^+4.9121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0349
_refine_ls_wR_factor_ref         0.0354
_reflns_number_gt                1281
_reflns_number_total             1317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3269.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2018410
_cod_database_fobs_code          2018410