Diiodidobis[4-(4-nitrobenzyl)pyridine-κ<i>N</i>^1^]zinc
Smith, Graham; Wermuth, Urs D.; Williams, Michael L.; Acta Crystallographica Section E 67 (2011) m359–; doi:10.1107/S1600536811005939

data_2229466
_publ_section_title
;
 Diiodidobis[4-(4-nitrobenzyl)pyridine-\k<i>N</i>^1^]zinc
;
_journal_coeditor_code           NG5114
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m359
_journal_paper_doi               10.1107/S1600536811005939
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn I2 (C12 H10 N2 O2)2]'
_chemical_formula_moiety         'C24 H20 I2 N4 O4 Zn'
_chemical_formula_sum            'C24 H20 I2 N4 O4 Zn'
_chemical_formula_weight         747.61
_chemical_melting_point_gt       473
_chemical_melting_point_lt       475
_chemical_name_systematic
;
Diiodidobis[4-(4-nitrobenzyl)pyridine-\k<i>N</i>^1^]zinc
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2091(2)
_cell_length_b                   15.8998(3)
_cell_length_c                   19.0327(3)
_cell_measurement_reflns_used    5528
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      3.28
_cell_volume                     5510.37(15)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction Gemini-S Ultra CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18536
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.167
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.467
_refine_ls_abs_structure_details 'Flack (1983), 4516 Friedel pairs'
_refine_ls_abs_structure_Flack   0.430(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10102
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                7499
_reflns_number_total             10102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5114.cif
_cod_data_source_block           I
_cod_database_code               2229466
_cod_database_fobs_code          2229466