<i>catena</i>-Poly[[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]-μ-<i>o</i>-phenylenediacetato-κ^2^<i>O</i>,<i>O</i>':κ<i>O</i>''-[bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]-μ-<i>o</i>-phenylenediacetato-κ<i>O</i>:κ^2^<i>O</i>',<i>O</i>''] ethanol 0.79-solvate 3.05-hydrate]
Yang, Yan; Zeng, Ming-Hua; Zhang, Shu-Hua; Liang, Hong; Acta Crystallographica Section E 63 (2007) m2392–m2392; doi:10.1107/S1600536807040214

data_2215196
_publ_section_title
;<i>catena</i>-Poly[[[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]-\m-<i>o</i>-phenylenediacetato-\k^2^<i>O</i>,<i>O</i>':\k<i>O</i>''-[bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]-\m-<i>o</i>-phenylenediacetato-\k<i>O</i>:\k^2^<i>O</i>',<i>O</i>'']
 ethanol 0.79-solvate 3.05-hydrate]
;
_journal_coeditor_code           LH2456
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2392
_journal_page_last               m2392
_journal_paper_doi               10.1107/S1600536807040214
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cd2 (C10 H8 O4)2 (C12 H8 N2)3 (H2 O)], 0.79C2 H6 O, 3.05H2 O'
_chemical_formula_moiety
'C56 H42 Cd2 N6 O9, 0.79(C2 H6 O), 3.05(H2 O)'
_chemical_formula_sum            'C57.58 H52.85 Cd2 N6 O12.85'
_chemical_formula_weight         1257.16
_chemical_name_systematic
;
catena-Poly[[[aqua(1,10-phenanthroline-\k^2^N,N')cadmium(II)]-\m-
o-phenylenediacetato-\k^2^O,O':\kO''-[bis(1,10-phenanthroline-
\k^2^N,N')cadmium(II)]-\m-o-phenylenediacetato-\kO:\k^2^O',O'']
ethanol 0.79-solvate 3.05-hydrate]
;
_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           SHELXL-97
_cell_angle_alpha                68.7100(10)
_cell_angle_beta                 83.8960(10)
_cell_angle_gamma                78.3030(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6568(2)
_cell_length_b                   14.7729(3)
_cell_length_c                   15.0674(3)
_cell_measurement_reflns_used    21913
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     2568.84(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25428
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1274
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.846
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         11681
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0676P)^2^+0.93P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                10285
_reflns_number_total             11681
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2456.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C57.58 H52.85 Cd2 N6 O12.85 '
_cod_database_code               2215196
_cod_database_fobs_code          2215196