Dibromido(4,7-diazadecane-1,10-diamine)copper(II)
Assey, Gervas E.; Butcher, Ray J.; Gultneh, Yilma; Acta Crystallographica Section E 67 (2011) m1266–; doi:10.1107/S160053681103251X

data_2231671
_publ_section_title
;
 Dibromido(4,7-diazadecane-1,10-diamine)copper(II)
;
_journal_coeditor_code           PV2444
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1266
_journal_paper_doi               10.1107/S160053681103251X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Br2 (C8 H22 N4)]'
_chemical_formula_moiety         'C8 H22 Br2 Cu N4'
_chemical_formula_sum            'C8 H22 Br2 Cu N4'
_chemical_formula_weight         397.66
_chemical_name_systematic
;
Dibromido(4,7-diazadecane-1,10-diamine)copper(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   6.9666(4)
_cell_length_b                   8.4146(6)
_cell_length_c                   24.0261(15)
_cell_measurement_reflns_used    4805
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.7678
_cell_measurement_theta_min      4.5615
_cell_volume                     1408.44(16)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (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      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type
;
Goniometer Xcalibur, detector Ruby (Gemini Mo)
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9561
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.83
_diffrn_reflns_theta_min         4.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.203
_exptl_absorpt_correction_T_max  0.282
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.4666
_exptl_crystal_size_mid          0.3068
_exptl_crystal_size_min          0.2200
_refine_diff_density_max         2.505
_refine_diff_density_min         -1.978
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0705
_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^)+(0.1030P)^2^+8.8289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                2262
_reflns_number_total             2758
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2444.cif
_cod_data_source_block           I
_cod_original_cell_volume        1408.45(15)
_cod_database_code               2231671
_cod_database_fobs_code          2231671