{4-Bromo-2-[2-(ethylamino)ethyliminomethyl]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}(thiocyanato-κN)copper(II)
Zhou, Zhi; Tang, Rui-Ren; Acta Crystallographica Section E 63 (2007) m2960–m2960; doi:10.1107/S1600536807056048

data_2216477
_publ_section_title
{4-Bromo-2-[2-(ethylamino)ethyliminomethyl]phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}(thiocyanato-\kN)copper(II)
_journal_coeditor_code           HB2616
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2960
_journal_page_last               m2960
_journal_paper_doi               10.1107/S1600536807056048
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C11 H14 Br N2 O) (N C S)]'
_chemical_formula_moiety         'C12 H14 Br Cu N3 O S'
_chemical_formula_sum            'C12 H14 Br Cu N3 O S'
_chemical_formula_weight         391.77
_chemical_name_systematic
;
{4-Bromo-2-[2-(ethylamino)ethyliminomethyl]phenolato-
\k^3^N,N',O}(thiocyanato-\kN)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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.601(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3368(12)
_cell_length_b                   19.163(4)
_cell_length_c                   12.308(2)
_cell_measurement_reflns_used    1356
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.4
_cell_volume                     1469.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12464
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.343
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0585P)^2^+0.9190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                2054
_reflns_number_total             3350
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2616.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216477
_cod_database_fobs_code          2216477