Crystal structure of poly[bis(μ-nicotinamide-κ^2^<i>N</i>^1^:<i>O</i>)bis(μ-4-nitrobenzoato-κ^2^<i>O</i>^1^:<i>O</i>^1'^)zinc]
Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Tonbul, Ali Murat; Dilek, Nefise; Hökelek, Tuncer; Acta Crystallographica Section E 71 (2015) 479–482; doi:10.1107/S2056989015006490

data_2240575
_publ_section_title
;
 Crystal structure of
 poly[bis(\m-nicotinamide-\k^2^<i>N</i>^1^:<i>O</i>)bis(\m-4-nitrobenzoato-\k^2^<i>O</i>^1^:<i>O</i>^1'^)zinc]
;
_journal_coeditor_code           SU5099
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              479
_journal_page_last               482
_journal_paper_doi               10.1107/S2056989015006490
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn (C6 H6 N2 O1)2 (C7 H4 N1 O4)2]'
_chemical_formula_moiety         'C26 H20 N6 O10 Zn'
_chemical_formula_sum            'C26 H20 N6 O10 Zn'
_chemical_formula_weight         641.87
_chemical_name_systematic
Poly[bis(\m-nicotinamide-\k^2^<i>N</i>^1^:<i>O</i>)bis(\m-4-nitrobenzoato-\k^2^<i>O</i>^1^:<i>O</i>^1'^)zinc]
_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                109.846(4)
_cell_angle_beta                 93.618(3)
_cell_angle_gamma                104.815(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5118(3)
_cell_length_b                   10.5591(3)
_cell_length_c                   14.5326(5)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.49
_cell_volume                     1309.11(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 (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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34333
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0727
_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^)+(0.1490P)^2^+3.1586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2377
_reflns_number_gt                5816
_reflns_number_total             6520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5099sup1.cf
_cod_data_source_block           I
_cod_database_code               2240575
_cod_database_fobs_code 2240575