#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:17:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178893 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/22/4112284.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_4112284
loop_
_publ_author_name
'Brendan F. Abrahams'
'Adrian Hawley'
'Marissa G. Haywood'
'Timothy A. Hudson'
'Richard Robson'
'Damian A. Slizys'
_publ_section_title
;
 Serendipity and Design in the Generation of New Coordination Polymers: An
 Extensive Series of Highly Symmetrical Guanidinium-Templated,
 Carbonate-Based Networks with the Sodalite Topology
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2894
_journal_page_last               2904
_journal_paper_doi               10.1021/ja038904i
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety
;
 (Co 2+)6, (C O3 2-)12 (Na 1+)3, (N C4 H12), (C N3 H6 1+)8, (H2 O)5
;
_chemical_formula_sum            'C24 H70 Cd6 N25 Na3 O41'
_chemical_formula_weight         2108.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.7493(4)
_cell_length_b                   14.7493(4)
_cell_length_c                   14.7493(4)
_cell_measurement_reflns_used    3657
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.76
_cell_volume                     3208.59(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10262
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G. M., SADABS
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.395
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         403
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.392
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0760P)²+4.5623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                399
_reflns_number_total             403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja038904isi20031009_123052.cif
_cod_data_source_block           cd6771a
_cod_database_code               4112284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N2 N 0.5000 0.5000 0.5000 0.070(10) Uani 1 48 d SD
O4 O 0.5000 0.1576(13) 0.5000 0.082(5) Uani 0.83 8 d SP
C3 C 0.5000 0.3995(7) 0.5000 0.07(2) Uiso 0.17 8 d SPD
H1 H 0.717(4) -0.101(3) 0.830(3) 0.049(14) Uiso 1 1 d D
Cd1 Cd 0.5000 0.0000 0.2500 0.0285(4) Uani 1 8 d S
O1 O 0.6541(3) 0.0000 0.7610(2) 0.0321(9) Uani 1 2 d S
O2 O 0.6151(3) 0.0000 0.6151(3) 0.0394(13) Uani 1 4 d S
C1 C 0.6760(4) 0.0000 0.6760(4) 0.0283(13) Uani 1 4 d S
N1 N 0.7442(4) -0.1459(3) 0.8541(3) 0.0435(12) Uani 1 2 d SD
C2 C 0.8174(4) -0.1826(4) 0.8174(4) 0.0354(18) Uani 1 6 d S
Na1 Na 0.5000 0.0000 0.5000 0.053(2) Uani 1 16 d S
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'
Na Na 0.0362 0.0249 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 N2 C3 180.000(1) 57_666 9
C3 N2 C3 90.000(3) 57_666 49_666
C3 N2 C3 90.000(2) 9 49_666
C3 N2 C3 90.000(1) 57_666 5
C3 N2 C3 90.000(2) 9 5
C3 N2 C3 90.000(1) 49_666 5
C3 N2 C3 90.000(1) 57_666 53_666
C3 N2 C3 90.000(1) 9 53_666
C3 N2 C3 90.000(1) 49_666 53_666
C3 N2 C3 180.000(2) 5 53_666
C3 N2 C3 90.000(1) 57_666 .
C3 N2 C3 90.000(3) 9 .
C3 N2 C3 180.000(1) 49_666 .
C3 N2 C3 90.000(1) 5 .
C3 N2 C3 90.0 53_666 .
O1 Cd1 O1 90.289(13) 86_544 49_656
O1 Cd1 O1 171.85(18) 86_544 85_554
O1 Cd1 O1 90.289(13) 49_656 85_554
O1 Cd1 O1 90.289(13) 86_544 50_556
O1 Cd1 O1 171.85(18) 49_656 50_556
O1 Cd1 O1 90.289(13) 85_554 50_556
O1 Cd1 O2 134.54(16) 86_544 82_554
O1 Cd1 O2 86.90(7) 49_656 82_554
O1 Cd1 O2 53.61(16) 85_554 82_554
O1 Cd1 O2 86.90(7) 50_556 82_554
O1 Cd1 O2 86.90(7) 86_544 50_556
O1 Cd1 O2 134.54(16) 49_656 50_556
O1 Cd1 O2 86.90(7) 85_554 50_556
O1 Cd1 O2 53.61(16) 50_556 50_556
O2 Cd1 O2 125.37(16) 82_554 50_556
O1 Cd1 O2 53.61(16) 86_544 33_544
O1 Cd1 O2 86.90(7) 49_656 33_544
O1 Cd1 O2 134.54(16) 85_554 33_544
O1 Cd1 O2 86.90(7) 50_556 33_544
O2 Cd1 O2 80.9(3) 82_554 33_544
O2 Cd1 O2 125.37(16) 50_556 33_544
O1 Cd1 O2 86.90(7) 86_544 49_656
O1 Cd1 O2 53.61(16) 49_656 49_656
O1 Cd1 O2 86.90(7) 85_554 49_656
O1 Cd1 O2 134.54(16) 50_556 49_656
O2 Cd1 O2 125.37(16) 82_554 49_656
O2 Cd1 O2 80.9(3) 50_556 49_656
O2 Cd1 O2 125.37(16) 33_544 49_656
C1 O1 Cd1 100.4(4) . 49_656
C1 O2 Na1 180.0(4) . .
C1 O2 Cd1 85.46(13) . 29_545
Na1 O2 Cd1 94.54(13) . 29_545
C1 O2 Cd1 85.46(13) . 49_656
Na1 O2 Cd1 94.54(13) . 49_656
Cd1 O2 Cd1 170.9(3) 29_545 49_656
O2 C1 O1 120.5(3) . .
O2 C1 O1 120.5(3) . 22
O1 C1 O1 119.0(7) . 22
N1 C2 N1 120.000(1) 5_546 9_645
N1 C2 N1 120.000(2) 5_546 .
N1 C2 N1 120.000(1) 9_645 .
O4 Na1 O4 180.000(1) 49_656 .
O4 Na1 O2 90.000(1) 49_656 49_656
O4 Na1 O2 90.0 . 49_656
O4 Na1 O2 90.000(1) 49_656 .
O4 Na1 O2 90.000(1) . .
O2 Na1 O2 180.0 49_656 .
O4 Na1 O2 90.0 49_656 50_556
O4 Na1 O2 90.000(1) . 50_556
O2 Na1 O2 90.0 49_656 50_556
O2 Na1 O2 90.0 . 50_556
O4 Na1 O2 90.000(1) 49_656 2_655
O4 Na1 O2 90.000(1) . 2_655
O2 Na1 O2 90.0 49_656 2_655
O2 Na1 O2 90.0 . 2_655
O2 Na1 O2 180.00(14) 50_556 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2 C3 1.483(10) 57_666
N2 C3 1.483(10) 9
N2 C3 1.483(10) 49_666
N2 C3 1.483(10) 5
N2 C3 1.483(10) 53_666
N2 C3 1.483(10) .
O4 Na1 2.324(18) .
Cd1 O1 2.278(4) 86_544
Cd1 O1 2.278(4) 49_656
Cd1 O1 2.278(4) 85_554
Cd1 O1 2.278(4) 50_556
Cd1 O2 2.6155(5) 82_554
Cd1 O2 2.6155(5) 50_556
Cd1 O2 2.6155(5) 33_544
Cd1 O2 2.6155(5) 49_656
Cd1 Na1 3.6873 33_544
Cd1 Na1 3.6873 .
O1 C1 1.294(5) .
O1 Cd1 2.278(4) 49_656
O2 C1 1.272(10) .
O2 Na1 2.400(6) .
O2 Cd1 2.6155(5) 29_545
O2 Cd1 2.6155(5) 49_656
C1 O1 1.294(5) 22
N1 C2 1.323(5) .
C2 N1 1.323(5) 5_546
C2 N1 1.323(5) 9_645
Na1 O4 2.324(18) 49_656
Na1 O2 2.400(6) 49_656
Na1 O2 2.400(6) 50_556
Na1 O2 2.400(6) 2_655
Na1 Cd1 3.6873 49_656
Na1 Cd1 3.6873 77
Na1 Cd1 3.68733(11) 29_545
