{3-[Bis(2-pyridylmethyl-κ<i>N</i>)amino-κ<i>N</i>]propanol}bis(nitrato-κ<i>O</i>)copper(II)
Rowthu, Sankara Rao; Shin, Jong Won; Seo, Yu Rim; Min, Kil Sik; Acta Crystallographica Section E 67 (2011) m85–; doi:10.1107/S1600536810051779

data_2228935
_publ_section_title
;
 {3-[Bis(2-pyridylmethyl-\k<i>N</i>)amino-\k<i>N</i>]propanol}bis(nitrato-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           ZS2083
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m85
_journal_paper_doi               10.1107/S1600536810051779
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (N O3)2 (C15 H19 N3 O)]'
_chemical_formula_moiety         'C15 H19 Cu N5 O7'
_chemical_formula_sum            'C15 H19 Cu N5 O7'
_chemical_formula_weight         444.89
_chemical_name_systematic
;
{3-[Bis(2-pyridylmethyl-\k<i>N</i>)amino-\k<i>N</i>]propanol}bis(nitrato-
\k<i>O</i>)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.055(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3499(7)
_cell_length_b                   14.7703(12)
_cell_length_c                   14.5134(12)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.72
_cell_volume                     1783.0(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.1040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13134
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.656
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0564P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                2297
_reflns_number_total             4412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2083.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228935
_cod_database_fobs_code          2228935