Poly[dimethylammonium [tris(μ~2~-formato-κ^2^<i>O</i>:<i>O</i>')cadmate(II)]]
Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1599–; doi:10.1107/S1600536810046830

data_2228386
_publ_section_title
;
 Poly[dimethylammonium
 [tris(\m~2~-formato-\k^2^<i>O</i>:<i>O</i>')cadmate(II)]]
;
_journal_coeditor_code           HG2747
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1599
_journal_paper_doi               10.1107/S1600536810046830
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C2 H8 N) [Cd (C H O2)3]'
_chemical_formula_moiety         'C2 H8 N , Cd (O2 C H)3 '
_chemical_formula_sum            'C5 H11 Cd N O6'
_chemical_formula_weight         293.55
_chemical_name_systematic
;
Poly[dimethylammonium [tris(\m~2~-formato-\k^2^<i>O</i>:<i>O</i>')cadmate(II)]]
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :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            6
_cell_length_a                   8.5121(4)
_cell_length_b                   8.5121
_cell_length_c                   23.0022(9)
_cell_measurement_reflns_used    3921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.5
_cell_measurement_theta_min      3.3
_cell_volume                     1443.36(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w 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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4250
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  0.7271
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         370
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.5666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                352
_reflns_number_total             370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2747.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-R 3 2" c'
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               2228386
_cod_database_fobs_code          2228386