Crystal structure of <i>catena</i>-poly[[aquabis(4-cyanobenzoato-κ<i>O</i>)copper(II)]-μ-<i>N</i>,<i>N</i>-diethylnicotinamide-κ^2^<i>N</i>^1^:<i>O</i>]
Akduran, Nurcan; Necefoğlu, Hacali; Aydoğdu, Ömer; Hökelek, Tuncer; Acta Crystallographica Section E 72 (2016) 1183–1186; doi:10.1107/S205698901601183X

data_2241779
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[aquabis(4-cyanobenzoato-\k<i>O</i>)copper(II)]-\m-<i>N</i>,<i>N</i>-diethylnicotinamide-\k^2^<i>N</i>^1^:<i>O</i>]
;
_journal_coeditor_code           GK2662
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1183
_journal_page_last               1186
_journal_paper_doi               10.1107/S205698901601183X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu (C8 H4 N O2)2 (C10 H14 N2 O) (H2 O)]'
_chemical_formula_moiety         'C26 H24 Cu N4 O6'
_chemical_formula_sum            'C26 H24 Cu N4 O6'
_chemical_formula_weight         552.04
_chemical_name_systematic
<i>catena</i>-Poly[[aquabis(4-cyanobenzoato-\k<i>O</i>)copper(II)]-\m-<i>N</i>,<i>N</i>-diethylnicotinamide-\k^2^<i>N</i>^1^:<i>O</i>]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.725(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6207(4)
_cell_length_b                   8.0160(3)
_cell_length_c                   22.2892(5)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.71
_cell_volume                     2557.78(13)
_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 for Windows</i> (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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42530
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            'translucent dark blue'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6403
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0489P)^2^+0.8094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                4871
_reflns_number_total             6403
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2662sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2241779
_cod_database_fobs_code 2241779