<i>catena</i>-Poly[[aquabis(4-formylbenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)cadmium]-μ-pyrazine-κ^2^<i>N</i>:<i>N</i>']
Çelik, Fatih; Dilek, Nefise; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 70 (2014) m37–m38; doi:10.1107/S1600536813035010

data_2239046
_publ_section_title
;
 <i>catena</i>-Poly[[aquabis(4-formylbenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)cadmium]-\m-pyrazine-\k^2^<i>N</i>:<i>N</i>']
;
_journal_coeditor_code           SU2679
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m37
_journal_page_last               m38
_journal_paper_doi               10.1107/S1600536813035010
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C8 H5 O3)2 (C4 H4 N2) (H2 O)]'
_chemical_formula_moiety         'C20 H16 Cd N2 O7'
_chemical_formula_sum            'C20 H16 Cd N2 O7'
_chemical_formula_weight         508.76
_chemical_name_systematic
<i>catena</i>-Poly[[aquabis(4-formylbenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)cadmium]-\m-pyrazine-\k^2^<i>N</i>:<i>N</i>']
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.673(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6016(5)
_cell_length_b                   7.4947(2)
_cell_length_c                   11.9196(3)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.72
_cell_volume                     1990.38(9)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2012)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2012)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2012)'
_computing_molecular_graphics    '<i>ORTEP-3</i> for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX publication routines (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40178
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.847
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3587
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+14.8406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                3497
_reflns_number_total             3587
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2679sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239046
_cod_database_fobs_code          2239046