Diazido{(<i>S</i>)-1-phenyl-<i>N</i>,<i>N</i>-bis[(2-pyridyl)methyl]ethanamine}copper(II)
Rowthu, Sankara Rao; Shin, Jong Won; Kim, Seung-Hui; Kim, Jong Jin; Min, Kil Sik; Acta Crystallographica Section E 67 (2011) m873–m874; doi:10.1107/S1600536811021234

data_2230830
_publ_section_title
;
 Diazido{(<i>S</i>)-1-phenyl-<i>N</i>,<i>N</i>-bis[(2-pyridyl)methyl]ethanamine}copper(II)
;
_journal_coeditor_code           PK2326
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m873
_journal_page_last               m874
_journal_paper_doi               10.1107/S1600536811021234
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (N3)2 (C20 H21 N3)]'
_chemical_formula_moiety         'C20 H21 Cu N9'
_chemical_formula_sum            'C20 H21 Cu N9'
_chemical_formula_weight         451.00
_chemical_name_systematic
;
Diazido{(<i>S</i>)-1-phenyl-<i>N</i>,<i>N</i>-bis[(2-
pyridyl)methyl]ethanamine}copper(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.413(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9972(12)
_cell_length_b                   14.506(3)
_cell_length_c                   10.2828(17)
_cell_measurement_reflns_used    2059
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.08
_cell_measurement_theta_min      2.45
_cell_volume                     1032.5(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7801
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.900
_refine_ls_abs_structure_details 'Flack (1983), 1941 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0584
_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^)+0.2609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                2863
_reflns_number_total             4630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2326.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2230830
_cod_database_fobs_code          2230830