<i>catena</i>-Poly[[aquabis(3-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]-μ-<i>N</i>,<i>N</i>-diethylnicotinamide-κ^2^<i>N</i>^1^:<i>O</i>]
Bozkurt, Nihat; Tunç, Tuncay; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) m466–m467; doi:10.1107/S160053681301965X

data_2238456
_publ_section_title
;
 <i>catena</i>-Poly[[aquabis(3-chlorobenzoato-\k^2^<i>O</i>,<i>O</i>')cadmium]-\m-<i>N</i>,<i>N</i>-diethylnicotinamide-\k^2^<i>N</i>^1^:<i>O</i>]
;
_journal_coeditor_code           XU5721
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m466
_journal_page_last               m467
_journal_paper_doi               10.1107/S160053681301965X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C7 H4 Cl O2)2 (C10 H14 N2 O) (H2 O)]'
_chemical_formula_moiety         'C24 H24 Cd Cl2 N2 O6'
_chemical_formula_sum            'C24 H24 Cd Cl2 N2 O6'
_chemical_formula_weight         619.76
_chemical_name_systematic
<i>catena</i>-Poly[[aquabis(3-chlorobenzoato-\k^2^<i>O</i>,<i>O</i>')cadmium]-\m-<i>N</i>,<i>N</i>-diethylnicotinamide-\k^2^<i>N</i>^1^:<i>O</i>]
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.203(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.1809(5)
_cell_length_b                   7.0161(3)
_cell_length_c                   30.6755(6)
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.46
_cell_volume                     5204.2(3)
_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 (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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            100329
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.769
_refine_diff_density_min         -1.022
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6531
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.370
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0097P)^2^+22.0143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                6170
_reflns_number_total             6531
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5721.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238456
_cod_database_fobs_code          2238456