Poly[1-carboxymethyl-3-methylimidazolium [aquadi-μ~3~-chlorido-di-μ~2~-chlorido-chloridodicadmate(II)]]
Xia Shi; Jie Zhang; Tao-Kai Ying; Guo-Liang Zhao; Acta Crystallographica Section E 63 (2007) m2157–m2157; doi:10.1107/S1600536807033508

data_2214840
_publ_section_title
;
 Poly[1-carboxymethyl-3-methylimidazolium
 [aquadi-\m~3~-chlorido-di-\m~2~-chlorido-chloridodicadmate(II)]]
;
_journal_coeditor_code           RK2025
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2157
_journal_page_last               m2157
_journal_paper_doi               10.1107/S1600536807033508
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C6 H9 N2 O2) [Cd2 Cl5 (H2 O)]'
_chemical_formula_moiety         'C6 H9 N2 O2 + , Cd2 Cl5 H2 O -'
_chemical_formula_sum            'C6 H11 Cd2 Cl5 N2 O3'
_chemical_formula_weight         561.24
_chemical_name_systematic
;
Poly[1-methyl-1-carboxymethyl-3-methylimidazolium
[aqua-di-\m~3~-chlorido-di-\m~2~-chlorido-chloridodicadmate(II)]]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                74.593(15)
_cell_angle_beta                 81.568(17)
_cell_angle_gamma                83.781(16)
_cell_formula_units_Z            2
_cell_length_a                   7.580(2)
_cell_length_b                   10.339(3)
_cell_length_c                   10.371(3)
_cell_measurement_reflns_used    5396
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.50
_cell_volume                     773.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9462
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.613
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.902
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.033P)^2^+0.3014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                3191
_reflns_number_total             3446
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2025.cif
_cod_data_source_block           I
_cod_database_code               2214840
_cod_database_fobs_code          2214840