Acetonitrile{3-[bis(2-pyridylmethyl-κ<i>N</i>)amino-κ<i>N</i>]propanol-κ<i>O</i>}(perchlorato-κ<i>O</i>)copper(II) perchlorate
Shin, Jong Won; Rowthu, Sankara Rao; Cho, Hyun Jung; Min, Kil Sik; Acta Crystallographica Section E 67 (2011) m143–m144; doi:10.1107/S1600536810053985

data_2229312
_publ_section_title
;
 Acetonitrile{3-[bis(2-pyridylmethyl-\k<i>N</i>)amino-\k<i>N</i>]propanol-\k<i>O</i>}(perchlorato-\k<i>O</i>)copper(II)
 perchlorate
;
_journal_coeditor_code           ZS2085
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m143
_journal_page_last               m144
_journal_paper_doi               10.1107/S1600536810053985
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (Cl O4) (C2 H3 N) (C15 H19 N3 O)] Cl O4'
_chemical_formula_moiety         'C17 H22 Cl Cu N4 O5 +, Cl O4 -'
_chemical_formula_sum            'C17 H22 Cl2 Cu N4 O9'
_chemical_formula_weight         560.83
_chemical_name_systematic
;
Acetonitrile{3-[bis(2-pyridylmethyl-\k<i>N</i>)amino-\k<i>N</i>]propanol-
\k<i>O</i>}(perchlorato-\k<i>O</i>)copper(II) perchlorate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.998(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.8394(16)
_cell_length_b                   10.6049(9)
_cell_length_c                   23.171(2)
_cell_measurement_reflns_used    3827
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.22
_cell_volume                     4510.7(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16472
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.66
_refine_diff_density_min         -1.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+23.5520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                3249
_reflns_number_total             5616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2085.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229312
_cod_database_fobs_code          2229312