Diaquabis(<i>N,N</i>-diethylnicotinamide)bis(4-nitrobenzoato)zinc(II)
Necefoglu, Hacali; Clegg, William; Scott, Andrew J.; Acta Crystallographica Section E 57 (2001) m465–m466; doi:10.1107/S1600536801015033

data_2200686
_publ_section_title
;
 Diaquabis(<i>N,N</i>-diethylnicotinamide)bis(4-nitrobenzoato)zinc(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m465
_journal_page_last               m466
_journal_paper_doi               10.1107/S1600536801015033
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn (C7 H4 N O4)2 (C10 H14 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C34 H40 N6 O12 Zn'
_chemical_formula_sum            'C34 H40 N6 O12 Zn'
_chemical_formula_weight         790.09
_chemical_name_systematic
;
Diaquabis(N,N-diethylnicotinamide)bis(4-nitrobenzoato)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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.00(2)
_cell_angle_beta                 100.79(2)
_cell_angle_gamma                112.09(3)
_cell_formula_units_Z            1
_cell_length_a                   7.211(3)
_cell_length_b                   8.588(4)
_cell_length_c                   16.515(7)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.7
_cell_volume                     913.6(7)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Stoe-Siemens four-circle'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0198
_diffrn_reflns_av_sigmaI/netI    .0262
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6298
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    .743
_exptl_absorpt_correction_T_max  .959
_exptl_absorpt_correction_T_min  .821
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XPREP; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .19
_refine_diff_density_max         .327
_refine_diff_density_min         -.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          .0314
_refine_ls_R_factor_gt           .0258
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.4095P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0676
_reflns_number_gt                2889
_reflns_number_total             3214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6092.cif
_cod_data_source_block           I
_cod_database_code               2200686
_cod_database_fobs_code          2200686