[(1<i>R</i>*,2<i>S</i>*)-<i>N</i>^1^-Benzyl-2-phenyl-1-(pyridin-2-yl)-<i>N</i>^2^-(pyridin-2-ylmethyl)ethane-1,2-diamine]dichloridozinc(II)
Bortoluzzi, Adailton J.; Mireski, Sandro L.; Joussef, Antonio C.; Acta Crystallographica Section E 67 (2011) m337–m338; doi:10.1107/S1600536811004314

data_2229559
_publ_section_title
;
 [(1<i>R</i>*,2<i>S</i>*)-<i>N</i>^1^-Benzyl-2-phenyl-1-(pyridin-2-yl)-<i>N</i>^2^-(pyridin-2-ylmethyl)ethane-1,2-diamine]dichloridozinc(II)
;
_journal_coeditor_code           ZJ2001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m337
_journal_page_last               m338
_journal_paper_doi               10.1107/S1600536811004314
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn Cl2 (C26 H26 N4)]'
_chemical_formula_moiety         'C26 H26 Cl2 N4 Zn'
_chemical_formula_sum            'C26 H26 Cl2 N4 Zn'
_chemical_formula_weight         530.78
_chemical_name_systematic
;
[(1<i>R</i>*,2<i>S</i>*)-<i>N</i>^1^-Benzyl-2-phenyl-1-(pyridin-2-yl)-
<i>N</i>^2^-(pyridin-2-ylmethyl)ethane-1,2-diamine]dichloridozinc(II)
;
_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                 109.541(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1716(14)
_cell_length_b                   28.888(2)
_cell_length_c                   10.4304(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.93
_cell_measurement_theta_min      8.40
_cell_volume                     2604.4(5)
_computing_cell_refinement
;
SET4 in CAD-4 Software  (Enraf--Nonius, 1989)
;
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4899
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
[PLATON (Spek, 2009); North <i>et al.</i> (1968)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       disc
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+4.3127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                2892
_reflns_number_total             4632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zj2001.cif
_cod_data_source_block           I
_cod_original_cell_volume        2604.3(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229559
_cod_database_fobs_code          2229559