Tetrakis(μ-benzoato)bis[(<i>N,N</i>-diethylnicotinamide)zinc(II)]
Necefoglu, Hacali; Clegg, William; Scott, Andrew J.; Acta Crystallographica Section E 58 (2002) m121–m122; doi:10.1107/S1600536802002088

data_2200938
_publ_section_title
;
 Tetrakis(\m-benzoato)bis[(<i>N,N</i>-diethylnicotinamide)zinc(II)]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m121
_journal_page_last               m122
_journal_paper_doi               10.1107/S1600536802002088
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Zn2 (C7 H5 O2)4 (C10 H14 N2 O)2]'
_chemical_formula_moiety         'C48 H48 N4 O10 Zn2'
_chemical_formula_sum            'C48 H48 N4 O10 Zn2'
_chemical_formula_weight         971.64
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5680(19)
_cell_length_b                   10.6989(10)
_cell_length_c                   21.617(2)
_cell_measurement_reflns_used    14194
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.1
_cell_volume                     4525.7(7)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_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_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .969
_diffrn_measured_fraction_theta_max .918
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0339
_diffrn_reflns_av_sigmaI/netI    .0210
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.7
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  .782
_exptl_absorpt_correction_T_min  .683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1977)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .26
_refine_diff_density_max         .201
_refine_diff_density_min         -.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          .0303
_refine_ls_R_factor_gt           .0275
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0328P)^2^+2.6031P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0701
_refine_ls_wR_factor_ref         .0725
_reflns_number_gt                3659
_reflns_number_total             3940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6135.cif
_cod_data_source_block           I
_cod_original_cell_volume        4525.6(8)
_cod_database_code               2200938
_cod_database_fobs_code          2200938