<i>catena</i>-Poly[[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]-μ-pyridine-2,3-dicarboxylato-κ^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^3'^] dihydrate]
Li, Ming; Ha, Wuzu; Chang, Liang; Yuan, Liangjie; Acta Crystallographica Section E 64 (2008) m1554–m1555; doi:10.1107/S1600536808037203

data_2220310
_publ_section_title
;<i>catena</i>-Poly[[[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]-\m-pyridine-2,3-dicarboxylato-\k^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^3'^]
 dihydrate]
;
_journal_coeditor_code           PV2111
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1554
_journal_page_last               m1555
_journal_paper_doi               10.1107/S1600536808037203
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C7 H3 N O4) (C12 H8 N2) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C19 H13 Cd N3 O5, 2(H2 O)'
_chemical_formula_sum            'C19 H17 Cd N3 O7'
_chemical_formula_weight         511.76
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')cadmium(II)]-\m-pyridine-2,3-dicarboxylato-
\k^4^N,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^3'^] dihydrate]
;
_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                70.9340(10)
_cell_angle_beta                 77.9400(10)
_cell_angle_gamma                68.6980(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8154(5)
_cell_length_b                   10.5854(7)
_cell_length_c                   13.0681(8)
_cell_measurement_reflns_used    4951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.32
_cell_volume                     946.98(10)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6124
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.92
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.8402
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.265
_refine_ls_extinction_coef       0.0051(5)
_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   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0181P)^2^+0.4298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                3979
_reflns_number_total             4194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2111.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2220310
_cod_database_fobs_code          2220310