Crystal structure of {2-[({2-[(2-aminoethyl)amino]ethyl}imino)methyl]-6-hydroxyphenolato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^}(nitrato-κ<i>O</i>)copper(II) ethanol 0.25-solvate
Noor, Shabana; Kumar, Sarvendra; Sabir, Suhail; Seidel, Rüdiger W.; Goddard, Richard; Acta Crystallographica Section E 71 (2015) m205–m206; doi:10.1107/S205698901501960X

data_2241229
_publ_section_title
;
 Crystal structure of
 {2-[({2-[(2-aminoethyl)amino]ethyl}imino)methyl]-6-hydroxyphenolato-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^}(nitrato-\k<i>O</i>)copper(II)
 ethanol 0.25-solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m205
_journal_page_last               m206
_journal_paper_doi               10.1107/S205698901501960X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C11 H16 N3 O2) (N O3)], 0.25C2 H6 O1'
_chemical_formula_moiety         'C11 H16 Cu N4 O5, 0.25C2 H6 O1'
_chemical_formula_sum            'C11.5 H17.5 Cu N4 O5.25'
_chemical_formula_weight         359.33
_chemical_name_systematic
;{2-[({2-[(2-Aminoethyl)amino]ethyl}imino)methyl]-6-hydroxyphenolato-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^}(nitrato-\k<i>O</i>)]copper(II)
ethanol 0.25-solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.921(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.952(2)
_cell_length_b                   12.129(2)
_cell_length_c                   19.590(4)
_cell_measurement_reflns_used    10834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.879
_cell_measurement_theta_min      0.805
_cell_volume                     2805.5(9)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
SMART (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, & Berndt, 1999) and
Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker AXS KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            106043
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.436
_diffrn_reflns_theta_min         3.017
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.081
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         14120
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+3.8944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                10834
_reflns_number_total             14120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gw2154sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C11.50 H17.50 Cu N4 O5.25'
_cod_database_code               2241229
_cod_database_fobs_code          2241229
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.882
_shelx_hkl_checksum              45442
_shelx_res_checksum              55499