Poly[[(1,10-phenanthroline)cadmium(II)]-μ~3~-2-(4-carboxylatophenoxy)propionato]
Li-Li Kong; Shan Gao; Li-Hua Huo; Acta Crystallographica Section E 63 (2007) m2759–m2759; doi:10.1107/S1600536807050350

data_2216073
_publ_section_title
Poly[[(1,10-phenanthroline)cadmium(II)]-\m~3~-2-(4-carboxylatophenoxy)propionato]
_journal_coeditor_code           NG2338
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2759
_journal_page_last               m2759
_journal_paper_doi               10.1107/S1600536807050350
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C10 H8 O5) (C12 H8 N2)]'
_chemical_formula_moiety         'C22 H16 Cd N2 O5'
_chemical_formula_sum            'C22 H16 Cd N2 O5'
_chemical_formula_weight         500.77
_chemical_name_systematic
;
Poly[[(1,10-phenanthroline)cadmium(II)]-
\m~3~-2-(4-carboxylatophenoxy)propionato]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 120.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.214(4)
_cell_length_b                   10.506(2)
_cell_length_c                   19.775(4)
_cell_measurement_reflns_used    13541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.12
_cell_volume                     3816.1(17)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18185
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.8242
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0225P)^2^+14.3767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                3474
_reflns_number_total             4351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2338.cif
_cod_data_source_block           I
_cod_original_cell_volume        3816.4(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216073
_cod_database_fobs_code          2216073