<i>catena</i>-Poly[[cadmium(II)]-μ-β-alanine-di-μ-chloro]
Subha Nandhini, M.; Krishnakumar, R. V.; Sivakumar, K.; Natarajan, S.; Acta Crystallographica Section E 58 (2002) m307–m309; doi:10.1107/S160053680200805X

data_2201037
_publ_section_title
;
 <i>catena</i>-Poly[[cadmium(II)]-\m-\b-alanine-di-\m-chloro]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m307
_journal_page_last               m309
_journal_paper_doi               10.1107/S160053680200805X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cd Cl2 (C3 H7 N O2)]'
_chemical_formula_moiety         'C3 H7 Cd Cl2 N O2'
_chemical_formula_sum            'C3 H7 Cd Cl2 N O2'
_chemical_formula_weight         272.40
_chemical_name_common            Dichloro(\b-alanine)cadmium(II)
_chemical_name_systematic
;
Dichloro(\b-alanine)cadmium(II)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9391(10)
_cell_length_b                   12.945(2)
_cell_length_c                   7.9714(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     716.04(18)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1727
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.72
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_density_meas      2.53
_exptl_crystal_density_method
'floatation in a mixture of carbon tetrachloride and bromoform'
_exptl_crystal_description       'hexagonal needle'
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.80
_refine_ls_abs_structure_details 'Flack (1983), 0000 Friedel reflections'
_refine_ls_abs_structure_Flack   0.05(11)
_refine_ls_extinction_coef       0.0162(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         673
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.23
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.032
_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^)+(0.0489P)^2^+1.0571P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.080
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                652
_reflns_number_total             673
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            bt6137.cif
_cod_data_source_block           I
_cod_original_cell_volume        716.05(18)
_cod_database_code               2201037
_cod_database_fobs_code          2201037