Bromido{<i>N</i>-methyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}(thiocyanato-κ<i>N</i>)copper(II)
Liu, Li-Jun; Acta Crystallographica Section E 66 (2010) m939–; doi:10.1107/S1600536810027534

data_2226824
_publ_section_title
;
 Bromido{<i>N</i>-methyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}(thiocyanato-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           CI5132
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m939
_journal_paper_doi               10.1107/S1600536810027534
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Br (N C S) (C10 H15 N3)]'
_chemical_formula_moiety         'C11 H15 Br Cu N4 S'
_chemical_formula_sum            'C11 H15 Br Cu N4 S'
_chemical_formula_weight         378.78
_chemical_name_systematic
;
Bromido{<i>N</i>-methyl-<i>N'</i>-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}(thiocyanato-\k<i>N</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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.033(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.979(2)
_cell_length_b                   11.407(2)
_cell_length_c                   12.001(3)
_cell_measurement_reflns_used    2570
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.5
_cell_volume                     1420.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8078
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.484
_exptl_absorpt_correction_T_max  0.3773
_exptl_absorpt_correction_T_min  0.3465
_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             756
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.007
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                1892
_reflns_number_total             3022
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5132.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226824
_cod_database_fobs_code          2226824