[2-({3-[(3-Aminopropyl)amino]propyl}iminomethyl)phenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>'',<i>N</i>''']bromidocopper(II)
Assey, Gervas E.; Butcher, Anand M.; Butcher, Ray J.; Gultneh, Yilma; Acta Crystallographica Section E 66 (2010) m1475–; doi:10.1107/S1600536810042923

data_2227885
_publ_section_title
;
 [2-({3-[(3-Aminopropyl)amino]propyl}iminomethyl)phenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>'',<i>N</i>''']bromidocopper(II)
;
_journal_coeditor_code           PB2044
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1475
_journal_paper_doi               10.1107/S1600536810042923
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C13 H20 N3 O) Br]'
_chemical_formula_moiety         'C13 H20 Br Cu N3 O'
_chemical_formula_sum            'C13 H20 Br Cu N3 O'
_chemical_formula_weight         377.77
_chemical_name_systematic
;
[2-({3-[(3-Aminopropyl)amino]propyl}iminomethyl)phenolato-
\k^4^<i>O</i>,<i>N</i>,<i>N</i>'',<i>N</i>''']bromidocopper(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3272(2)
_cell_length_b                   11.34425(19)
_cell_length_c                   20.5729(4)
_cell_measurement_reflns_used    6661
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      77.1210
_cell_measurement_theta_min      4.1727
_cell_volume                     2876.97(9)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur Ruby Gemini diffractometer
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8196
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.47
_diffrn_reflns_theta_min         5.72
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.360
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2007); based on expressions derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.4372
_exptl_crystal_size_mid          0.2326
_exptl_crystal_size_min          0.0706
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.766
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+9.8873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                2939
_reflns_number_total             3021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pb2044.cif
_cod_data_source_block           I
_cod_original_cell_volume        2876.98(9)
_cod_database_code               2227885
_cod_database_fobs_code          2227885