A novel cadmium(II) coordination polymer containing two kinds of independent one-dimensional chain
Liao, Wei-Qiang; Zhang, Yi; Acta Crystallographica Section C 69 (2013) 829–832; doi:10.1107/S0108270113017368

data_2019112
_publ_section_title
;
 A novel cadmium(II) coordination polymer containing two kinds of
 independent one-dimensional chain
;
_journal_coeditor_code           YF3038
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              829
_journal_page_last               832
_journal_paper_doi               10.1107/S0108270113017368
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cd Cl2 (C8 H15 N2 O2)] [Cd Cl3 (H2 O)] , 2H2 O'
_chemical_formula_moiety
'C8 H15 Cd Cl2 N2 O2 +, Cd H2 Cl3 O -, 2(H2 O)'
_chemical_formula_sum            'C8 H21 Cd2 Cl5 N2 O5'
_chemical_formula_weight         627.34
_chemical_name_systematic
;<i>catena</i>-Poly[[cadmium(II)-di-\m-chlorido-\m-(4-azonia-1-azabicyclo[2.2.2]octane-1-carboxylato)]
[aquadi-\m-chlorido-chloridocadmium(II)] dihydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.4502(15)
_cell_length_b                   16.337(3)
_cell_length_c                   30.484(6)
_cell_measurement_reflns_used    12903
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.08
_cell_volume                     3710.3(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            33275
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    3.031
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.635
_refine_diff_density_min         -1.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0356P)^2^+6.3607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                3076
_reflns_number_total             4251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3038.cif
_cod_data_source_block           I
_cod_database_code               2019112
_cod_database_fobs_code          2019112