#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/46/2004622.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004622
loop_
_publ_author_name
'Wu, D.-D.'
'Mak, T. C. W.'
_publ_section_title
;
 Polymeric Cadmium(II) Nitrate Adduct of a Flexible Double Betaine:
 [Cd₂(L)₂(NO₃)₂(H₂O)₃]ₙ(NO₃)₂ₙ
 [L = meso-2,5-Bis(trimethylammonio)adipate]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              529
_journal_page_last               532
_journal_paper_doi               10.1107/S0108270195012133
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '2(C12 H24 N2 O4), 3H2 O, 2[Cd (N O3)2]'
_chemical_formula_sum            'C24 H54 Cd2 N8 O23'
_chemical_formula_weight         1047.55
_chemical_name_systematic
;
catena-{dinitratotriaquabis[meso-2,5-bis(trimethylammonio)adipate]
dicadmium(II) dinitrate}]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_method           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 106.72(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.298(4)
_cell_length_b                   6.0970(10)
_cell_length_c                   22.037(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      7.5
_cell_volume                     1968.5(7)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus: XDISK (Sheldrick, 1987)'
_computing_molecular_graphics    'SHELXTL/PC: XP'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3627
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        <1.1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   'empirical (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       prism
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.959
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_hydrogen_treatment    'H atom parameters not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_obs          0.0384
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0291P)^2^ + 1.8792P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0871
_refine_ls_wR_factor_obs         0.0751
_reflns_number_observed          2384
_reflns_number_total             3488
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1080.cif
_cod_data_source_block           mak
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2004622
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Cd(1) 1 .7500 -0.25836(7) .2500 .02970(13) Uani d S Cd
Cd(2) 1 .2500 .72955(9) .2500 .0517(2) Uani d S Cd
O(1) 1 .6876(2) .0268(5) .29629(15) .0408(8) Uani d . O
O(2) 1 .6140(2) -0.2842(5) .2912(2) .0465(8) Uani d . O
O(3) 1 .3819(2) .6938(5) .2206(2) .0581(10) Uani d . O
O(4) 1 .2963(2) .4053(6) .1961(2) .0531(9) Uani d . O
N(1) 1 .5902(2) .0761(6) .40066(14) .0275(8) Uani d . N
N(2) 1 .4242(2) .3473(6) .1108(2) .0329(8) Uani d . N
C(1) 1 .6231(3) -.0863(7) .3039(2) .0278(9) Uani d . C
C(2) 1 .5509(3) .0276(6) .3292(2) .0256(9) Uani d . C
H2A 1 .5007(3) -.0720(6) .3241(2) .040 Uiso d R H
C(3) 1 .5142(3) .2345(7) .2913(2) .0315(9) Uani d . C
H3A 1 .5631(3) .3383(7) .2967(2) .040 Uiso d R H
H3B 1 .4673(3) .3003(7) .3063(2) .040 Uiso d R H
C(4) 1 .4753(3) .1802(7) .2209(2) .0333(10) Uani d . C
H4A 1 .4227(3) .0877(7) .2149(2) .040 Uiso d R H
H4B 1 .5204(3) .1017(7) .2069(2) .040 Uiso d R H
C(5) 1 .4475(3) .3905(7) .1823(2) .0274(9) Uani d . C
H5A 1 .4990(3) .4877(7) .1934(2) .040 Uiso d R H
C(6) 1 .3679(3) .5052(7) .1999(2) .0289(10) Uani d . C
C(7) 1 .6214(3) -0.1338(8) .4354(2) .0445(12) Uani d . C
H7A 1 .6465(3) -0.1044(8) .4798(2) .060 Uiso d R H
H7B 1 .5709(3) -0.2330(8) .4291(2) .060 Uiso d R H
H7C 1 .6675(3) -0.1988(8) .4193(2) .060 Uiso d R H
C(8) 1 .6689(3) .2352(8) .4154(2) .0445(12) Uani d . C
H8A 1 .6905(3) .2601(8) .4602(2) .060 Uiso d R H
H8B 1 .7171(3) .1729(8) .4010(2) .060 Uiso d R H
H8C 1 .6500(3) .3719(8) .3940(2) .060 Uiso d R H
C(9) 1 .5154(3) .1676(8) .4254(2) .0422(12) Uani d . C
H9A 1 .5388(3) .2006(8) .4697(2) .060 Uiso d R H
H9B 1 .4907(3) .2985(8) .4026(2) .060 Uiso d R H
H9C 1 .4682(3) .0589(8) .4192(2) .060 Uiso d R H
C(10) 1 .3946(3) .5592(8) .0754(2) .0451(12) Uani d . C
H10A 1 .4418(3) .6668(8) .0900(2) .060 Uiso d R H
H10B 1 .3844(3) .5353(8) .0308(2) .060 Uiso d R H
H10C 1 .3394(3) .6107(8) .0829(2) .060 Uiso d R H
C(11) 1 .3487(3) .1808(9) .0871(2) .0496(13) Uani d . C
H11A 1 .3661(3) .0445(9) .1091(2) .060 Uiso d R H
H11B 1 .2936(3) .2337(9) .0946(2) .060 Uiso d R H
H11C 1 .3386(3) .1584(9) .0425(2) .060 Uiso d R H
C(12) 1 .5088(3) .2670(8) .0955(2) .0460(12) Uani d . C
H12A 1 .5284(3) .1317(8) .1174(2) .060 Uiso d R H
H12B 1 .4960(3) .2439(8) .0507(2) .060 Uiso d R H
H12C 1 .5561(3) .3749(8) .1091(2) .060 Uiso d R H
N(3) 1 .8568(3) -0.2548(8) .3947(2) .0509(11) Uani d . N
O(5) 1 .8771(2) -0.2153(6) .34460(14) .0575(10) Uani d . O
O(6) 1 .9013(4) -0.1694(11) .4433(2) .124(2) Uani d . O
O(7) 1 .7965(3) -0.3818(8) .3959(2) .092(2) Uani d . O
N(4) 1 .1433(3) .6210(7) .0841(2) .0405(9) Uani d . N
O(8) 1 .1844(3) .7949(6) .0754(2) .0556(10) Uani d . O
O(9) 1 .1088(3) .6177(6) .1292(2) .0711(12) Uani d . O
O(10) 1 .1397(3) .4626(6) .0491(2) .0656(11) Uani d . O
O(1W) 1 .7500 -0.6182(8) .2500 .112(3) Uani d S O
H1WA 1 .7525 -0.7006(8) .2213 .200 Uiso d R H
O(2W) 1 .1950(2) 1.0227(6) .18469(15) .0535(9) Uani d . O
H2WA 1 .1828(2) .9662(6) .14856(15) .060 Uiso d R H
H2WB 1 .2231(2) 1.1576(6) .18436(15) .060 Uiso d R H
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
O(1W) Cd(1) O(1) . . 137.65(7) yes
O(1) Cd(1) O(1) 2_655 . 84.71(14) yes
O(1W) Cd(1) O(5) . . 96.22(9) yes
O(1) Cd(1) O(5) 2_655 . 88.16(12) yes
O(1) Cd(1) O(5) . . 82.65(12) yes
O(5) Cd(1) O(5) . 2_655 167.6(2) yes
O(1) Cd(1) O(2) . 2_655 133.40(10) yes
O(5) Cd(1) O(2) . 2_655 76.91(11) yes
O(1W) Cd(1) O(2) . . 86.39(7) yes
O(1) Cd(1) O(2) . . 53.56(9) yes
O(5) Cd(1) O(2) . . 103.90(11) yes
O(2) Cd(1) O(2) 2_655 . 172.77(14) yes
O(2W) Cd(2) O(2W) 2 . 77.8(2) yes
O(2W) Cd(2) O(3) 2 . 93.28(12) yes
O(2W) Cd(2) O(3) . . 95.18(13) yes
O(3) Cd(2) O(3) . 2 169.1(2) yes
O(2W) Cd(2) O(4) 2 . 143.77(11) yes
O(2W) Cd(2) O(4) . . 114.76(11) yes
O(3) Cd(2) O(4) . . 53.32(11) yes
O(3) Cd(2) O(4) . 2 116.62(12) yes
O(4) Cd(2) O(4) . 2 76.1(2) yes
C(1) O(1) Cd(1) . . 94.9(2) yes
C(1) O(2) Cd(1) . . 88.3(3) yes
C(6) O(3) Cd(2) . . 97.0(3) yes
C(6) O(4) Cd(2) . . 86.9(3) yes
C(7) N(1) C(8) . . 108.8(3) yes
C(7) N(1) C(9) . . 107.2(3) yes
C(8) N(1) C(9) . . 109.1(3) yes
C(7) N(1) C(2) . . 109.3(3) yes
C(8) N(1) C(2) . . 113.3(3) yes
C(9) N(1) C(2) . . 108.9(3) yes
C(12) N(2) C(10) . . 108.1(3) yes
C(12) N(2) C(11) . . 108.9(4) yes
C(10) N(2) C(11) . . 108.1(4) yes
C(12) N(2) C(5) . . 108.9(3) yes
C(10) N(2) C(5) . . 109.3(3) yes
C(11) N(2) C(5) . . 113.5(3) yes
O(2) C(1) O(1) . . 123.1(4) yes
O(2) C(1) C(2) . . 118.5(4) yes
O(1) C(1) C(2) . . 118.4(4) yes
C(3) C(2) C(1) . . 111.3(3) yes
C(3) C(2) N(1) . . 112.0(3) yes
C(1) C(2) N(1) . . 110.2(3) yes
C(2) C(3) C(4) . . 110.5(3) yes
C(5) C(4) C(3) . . 110.3(3) yes
C(4) C(5) N(2) . . 111.9(3) yes
C(4) C(5) C(6) . . 110.6(3) yes
N(2) C(5) C(6) . . 111.5(3) yes
O(3) C(6) O(4) . . 122.6(4) yes
O(3) C(6) C(5) . . 116.8(4) yes
O(4) C(6) C(5) . . 120.5(4) yes
O(6) N(3) O(7) . . 119.7(5) yes
O(6) N(3) O(5) . . 118.6(5) yes
O(7) N(3) O(5) . . 121.6(5) yes
N(3) O(5) Cd(1) . . 113.4(3) yes
O(10) N(4) O(9) . . 122.2(4) yes
O(10) N(4) O(8) . . 119.7(4) yes
O(9) N(4) O(8) . . 118.1(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd(1) O(1W) 2.194(5) yes
Cd(1) O(1) 2.353(3) yes
Cd(1) O(5) 2.421(3) yes
Cd(1) O(2) 2.503(3) yes
Cd(2) O(2W) 2.297(3) yes
Cd(2) O(3) 2.299(3) yes
Cd(2) O(4) 2.511(3) yes
O(1) C(1) 1.254(5) yes
O(2) C(1) 1.238(5) yes
O(3) C(6) 1.234(5) yes
O(4) C(6) 1.236(5) yes
N(1) C(7) 1.497(5) yes
N(1) C(8) 1.507(5) yes
N(1) C(9) 1.509(5) yes
N(1) C(2) 1.543(5) yes
N(2) C(12) 1.510(5) yes
N(2) C(10) 1.510(5) yes
N(2) C(11) 1.513(6) yes
N(2) C(5) 1.535(5) yes
C(1) C(2) 1.539(5) yes
C(2) C(3) 1.528(5) yes
C(3) C(4) 1.530(6) yes
C(4) C(5) 1.529(5) yes
C(5) C(6) 1.547(5) yes
N(3) O(6) 1.209(6) yes
N(3) O(7) 1.210(5) yes
N(3) O(5) 1.253(5) yes
N(4) O(10) 1.227(5) yes
N(4) O(9) 1.253(5) yes
N(4) O(8) 1.274(5) yes
