<i>catena</i>-Poly[cadmium(II)-(μ-3-ammonio-3-phenylpropanoato-κ^2^<i>O</i>:<i>O</i>')-di-μ-chlorido]
Qu, Zhi-Rong; Li, Xiu-Zhi; Acta Crystallographica Section E 64 (2008) m1085–; doi:10.1107/S1600536808023179

data_2218931
_publ_section_title
<i>catena</i>-Poly[cadmium(II)-(\m-3-ammonio-3-phenylpropanoato-\k^2^<i>O</i>:<i>O</i>')-di-\m-chlorido]
_journal_coeditor_code           BX2165
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1085
_journal_paper_doi               10.1107/S1600536808023179
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd Cl2 (C9 H11 N O2)]'
_chemical_formula_moiety         'C9 H11 Cd Cl2 N O2'
_chemical_formula_sum            'C9 H11 Cd Cl2 N O2'
_chemical_formula_weight         348.49
_chemical_name_systematic
;
catena-Poly[cadmium(II)-(\m-3-ammonio-3-phenylpropanoato-
\k^2^<i>O</i>:<i>O</i>')-di-\m-chlorido]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 110.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.879(2)
_cell_length_b                   6.9364(14)
_cell_length_c                   14.072(3)
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4449
_cell_measurement_theta_min      3.0701
_cell_volume                     1087.8(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(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       'CCD Profile fitting'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9829
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.475
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.306
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0175P)^2^+1.2054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0409
_reflns_number_gt                1963
_reflns_number_total             2148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2165.cif
_cod_data_source_block           I
_cod_original_cell_volume        1087.7(4)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218931
_cod_database_fobs_code          2218931