<i>cis</i>-Dipyridine Complex of Bis(ω-nitroacetophenonato)zinc(II)
Falvello, L. R.; Hicke, S.; Mueller, T. E.; Acta Crystallographica Section C 51 (1995) 859–861; doi:10.1107/S010827019401293X

data_2003486
_publ_section_title
;
 <i>cis</i>-Dipyridine Complex of Bis(\w-nitroacetophenonato)zinc(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              859
_journal_page_last               861
_journal_paper_doi               10.1107/S010827019401293X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     '(C8 H6 N O3)2 Zn (C5 H5 N)2'
_chemical_formula_sum            'C26 H22 N4 O6 Zn'
_chemical_formula_weight         551.85
_chemical_name_common            'Zn(\w-nap)~2~ dipyridine adduct'
_chemical_name_systematic
;
 bis(\w-nitroacetophenonato)Zn(II) cis-dipyridine adduct
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.84(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.899(2)
_cell_length_b                   12.156(2)
_cell_length_c                   15.781(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      11.4
_cell_volume                     2565.1(8)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2354
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       'well formed plate'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         .22
_refine_diff_density_min         -.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0245P)^2^ + 2.3460P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0818
_refine_ls_wR_factor_obs         0.0708
_reflns_number_observed          1639
_reflns_number_total             2251
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1155.cif
_cod_data_source_block           x
_cod_original_cell_volume        2565.1(7)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2003486
_cod_database_fobs_code          2003486