Polymeric Cadmium(II) Nitrate Adduct of a Flexible Double Betaine: [Cd~2~(<i>L</i>)~2~(NO~3~)~2~(H~2~O)~3~]~<i>n~</i>(NO~3~)~2<i>n~</i> [<i>L</i> = <i>meso</i>-2,5-Bis(trimethylammonio)adipate]
Wu, D.-D.; Mak, T. C. W.; Acta Crystallographica Section C 52 (1996) 529–532; doi:10.1107/S0108270195012133

data_2004622
_publ_section_title
;
 Polymeric Cadmium(II) Nitrate Adduct of a Flexible Double Betaine:
 [Cd~2~(<i>L</i>)~2~(NO~3~)~2~(H~2~O)~3~]~<i>n~</i>(NO~3~)~2<i>n~</i>
 [<i>L</i> = <i>meso</i>-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       \w
_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