#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/83/2228386.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2228386
loop_
_publ_author_name
'Gao, Shan'
'Ng, Seik Weng'
_publ_section_title
;
 Poly[dimethylammonium
 [tris(μ₂-formato-κ²O:O')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(μ₂-formato-κ²O:O')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       'ω 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/[σ²(Fo²)+(0.0419P)²+0.5666P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.0000 0.0000 0.0000 0.02669(17) Uani d S 1 . .
O O1 0.23112(15) 0.21016(15) 0.05612(5) 0.0452(3) Uani d . 1 . .
C C1 0.2265(2) 0.3333 0.0833 0.0328(4) Uani d S 1 . .
H H1A 0.1173 0.3333 0.0833 0.039 Uiso calc SR 1 . .
N N1 0.578(6) 0.252(5) 0.0797(17) 0.040(4) Uani d PDU 0.167 A -1
H H1B 0.5788 0.1489 0.0798 0.048 Uiso calc PR 0.167 A -1
H H1 0.4646 0.2277 0.0792 0.048 Uiso calc PR 0.167 A -1
C C2 0.680(5) 0.365(4) 0.0282(14) 0.041(4) Uiso d PD 0.167 A -1
H H2A 0.6061 0.3181 -0.0061 0.062 Uiso calc PR 0.167 A -1
H H2B 0.7899 0.3619 0.0232 0.062 Uiso calc PR 0.167 A -1
H H2C 0.7079 0.4881 0.0344 0.062 Uiso calc PR 0.167 A -1
C C3 0.676(7) 0.364(4) 0.1320(15) 0.041(4) Uiso d PD 0.167 A -1
H H3A 0.6210 0.2961 0.1667 0.062 Uiso calc PR 0.167 A -1
H H3B 0.6687 0.4732 0.1322 0.062 Uiso calc PR 0.167 A -1
H H3C 0.8010 0.3952 0.1306 0.062 Uiso calc PR 0.167 A -1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.02630(19) 0.02630(19) 0.0275(2) 0.01315(10) 0.000 0.000
O1 0.0397(6) 0.0420(6) 0.0554(7) 0.0215(5) -0.0121(5) -0.0206(5)
C1 0.0301(8) 0.0326(11) 0.0367(10) 0.0163(5) -0.0006(4) -0.0011(8)
N1 0.040(8) 0.028(6) 0.055(8) 0.019(4) -0.006(7) 0.002(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 O1 19 . 180.00(5) ?
O1 Cd1 O1 19 20 91.20(4) ?
O1 Cd1 O1 . 20 88.80(4) ?
O1 Cd1 O1 19 22 91.20(4) ?
O1 Cd1 O1 . 22 88.80(4) ?
O1 Cd1 O1 20 22 91.20(4) ?
O1 Cd1 O1 19 4 88.80(4) ?
O1 Cd1 O1 . 4 91.20(4) ?
O1 Cd1 O1 20 4 88.80(4) ?
O1 Cd1 O1 22 4 180.00(7) ?
O1 Cd1 O1 19 2 88.80(4) ?
O1 Cd1 O1 . 2 91.20(4) ?
O1 Cd1 O1 20 2 180.00(5) ?
O1 Cd1 O1 22 2 88.80(4) ?
O1 Cd1 O1 4 2 91.20(4) ?
C1 O1 Cd1 . . 124.71(11) ?
O1 C1 O1 18_554 . 125.90(19) ?
O1 C1 H1A 18_554 . 117.1 ?
O1 C1 H1A . . 117.1 ?
C2 N1 C3 . . 105.3(8) ?
C2 N1 H1B . . 110.7 ?
C3 N1 H1B . . 110.7 ?
C2 N1 H1 . . 110.7 ?
C3 N1 H1 . . 110.7 ?
H1B N1 H1 . . 108.8 ?
N1 C2 H2A . . 109.5 ?
N1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
N1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N1 C3 H3A . . 109.5 ?
N1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
N1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 19 2.2841(10) ?
Cd1 O1 . 2.2841(10) ?
Cd1 O1 20 2.2841(10) ?
Cd1 O1 22 2.2841(10) ?
Cd1 O1 4 2.2841(10) ?
Cd1 O1 2 2.2841(10) ?
O1 C1 . 1.2384(14) ?
C1 O1 18_554 1.2383(14) ?
C1 H1A . 0.9300 ?
N1 C2 . 1.499(10) ?
N1 C3 . 1.505(10) ?
N1 H1B . 0.8800 ?
N1 H1 . 0.8800 ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O1 . 0.88 1.99 2.84(7) 163.3
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Cd1 O1 C1 20 . . . 151.34(11) ?
O1 Cd1 O1 C1 22 . . . 60.11(7) ?
O1 Cd1 O1 C1 4 . . . -119.89(7) ?
O1 Cd1 O1 C1 2 . . . -28.66(11) ?
Cd1 O1 C1 O1 . . . 18_554 -174.40(11) ?
