Bis(4-{2-[4-(diethylamino)phenyl]ethenyl}pyridine-κ<i>N</i>)diiodidozinc
Nie, Cui-Yun; Tian, Yu-Peng; Acta Crystallographica Section E 69 (2013) m135–; doi:10.1107/S1600536813001736

data_2237526
_publ_section_title
;
 Bis(4-{2-[4-(diethylamino)phenyl]ethenyl}pyridine-\k<i>N</i>)diiodidozinc
;
_journal_coeditor_code           LR2093
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m135
_journal_paper_doi               10.1107/S1600536813001736
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn I2 (C17 H20 N2)2]'
_chemical_formula_moiety         'C34 H40 I2 N4 Zn'
_chemical_formula_sum            'C34 H40 I2 N4 Zn'
_chemical_formula_weight         823.87
_chemical_name_systematic
;
Bis(4-{2-[4-(diethylamino)phenyl]ethenyl}pyridine-\k<i>N</i>)diiodididozinc
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 112.693(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.724(5)
_cell_length_b                   9.861(8)
_cell_length_c                   27.742(3)
_cell_measurement_reflns_used    3863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.09
_cell_measurement_theta_min      2.21
_cell_volume                     3464(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23970
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_T_max  0.6072
_exptl_absorpt_correction_T_min  0.5089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.440
_refine_diff_density_min         -0.947
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     305
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+10.7456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                3568
_reflns_number_total             6097
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237526
_cod_database_fobs_code          2237526