Crystal structure of triaqua(4-cyanobenzoato-κ^2^<i>O</i>,<i>O</i>')(nicotinamide-κ<i>N</i>^1^)zinc 4-cyanobenzoate
Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Yılmaz Nayir, Gamze; Çatak Çelik, Raziye; Hökelek, Tuncer; Acta Crystallographica Section E 71 (2015) 684–686; doi:10.1107/S2056989015009743

data_2240764
_publ_section_title
;
 Crystal structure of
 triaqua(4-cyanobenzoato-\k^2^<i>O</i>,<i>O</i>')(nicotinamide-\k<i>N</i>^1^)zinc
 4-cyanobenzoate
;
_journal_coeditor_code           WM5158
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              684
_journal_page_last               686
_journal_paper_doi               10.1107/S2056989015009743
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Zn (C8 H4 N O2) (C6 H6 N2 O) (H2 O)3] (C8 H4 N O2)'
_chemical_formula_moiety         'C14 H16 N3 O6 Zn +, C8 H4 N O2 -'
_chemical_formula_sum            'C22 H20 N4 O8 Zn'
_chemical_formula_weight         533.81
_chemical_name_systematic
'Triaqua(4-cyanobenzoato-\k^2^<i>O</i>,<i>O</i>')(nicotinamide-\k<i>N</i>^1^)zinc 4-cyanobenzoate'
_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                81.882(2)
_cell_angle_beta                 87.806(3)
_cell_angle_gamma                88.007(3)
_cell_formula_units_Z            2
_cell_length_a                   6.0858(2)
_cell_length_b                   8.7031(3)
_cell_length_c                   22.2357(6)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.36
_cell_volume                     1164.55(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27167
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.758
_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            'translucent light colourless'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0394P)^2^+0.4376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                5450
_reflns_number_total             5839
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5158sup1.cf
_cod_data_source_block           I
_cod_database_code               2240764
_cod_database_fobs_code          2240764