Diaquabis(4-chlorobenzoato-κ<i>O</i>)bis-(<i>N</i>,<i>N</i>'-diethylnicotinamide-κ<i>N</i>)zinc(II)
Sarı, Musa; Gökçe, Gültekin; Gökçe, Songül; Şahin, Ertan; Necefoǧlu, Hacali; Acta Crystallographica Section E 63 (2007) m2191–m2191; doi:10.1107/S1600536807034745

data_2214500
_publ_section_title
Diaquabis(4-chlorobenzoato-\k<i>O</i>)bis-(<i>N</i>,<i>N</i>'-diethylnicotinamide-\k<i>N</i>)zinc(II)
_journal_coeditor_code           BG2071
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2191
_journal_page_last               m2191
_journal_paper_doi               10.1107/S1600536807034745
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C7 H4 Cl O2)2 (C10 H14 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C34 H40 Cl2 N4 O8 Zn'
_chemical_formula_sum            'C34 H40 Cl2 N4 O8 Zn'
_chemical_formula_weight         768.99
_chemical_name_systematic
;
Diaquabis(4-chlorobenzoato-\k<i>O</i>)bis-(<i>N</i>,<i>N</i>'-
diethylnicotinamide-\k<i>N</i>)zinc(II)
;
_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
_cell_angle_alpha                85.047(5)
_cell_angle_beta                 78.476(5)
_cell_angle_gamma                67.321(4)
_cell_formula_units_Z            1
_cell_length_a                   7.3570(2)
_cell_length_b                   8.6887(10)
_cell_length_c                   15.9114(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.54
_cell_volume                     919.49(13)
_computing_cell_refinement       CrstalClear
_computing_data_collection       'CrstalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrstalClear
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27286
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.436
_refine_ls_extinction_coef       0.029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0647P)^2^+0.5887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                3800
_reflns_number_total             5615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2071.cif
_cod_data_source_block           I
_cod_database_code               2214500
_cod_database_fobs_code          2214500