Dibromido(dimethyl sulfoxide-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)
Oh, Myeong-Jin; Kim, Hee-Jin; Kang, Sung Kwon; Choi, Sung-Nak; Lee, Yong-Min; Acta Crystallographica Section C 64 (2008) m153–m155; doi:10.1107/S0108270108005003

data_2016532
_publ_section_title
;
 Dibromido(dimethyl
 sulfoxide-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
;
_journal_coeditor_code           AV3138
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m153
_journal_page_last               m155
_journal_paper_doi               10.1107/S0108270108005003
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu Br2 (C12 H8 N2) (C2 H6 O S)]'
_chemical_formula_moiety         'C14 H14 Br2 Cu N2 O S'
_chemical_formula_sum            'C14 H14 Br2 Cu N2 O S'
_chemical_formula_weight         481.69
_chemical_name_common
'(1,10-phenanthroline)(DMSO)copper(II) dibromide'
_chemical_name_systematic
;
Dibromido(dimethyl sulfoxide-\kO)(1,10-phenanthroline-\k^2^N,N')copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.667(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3984(2)
_cell_length_b                   14.0857(3)
_cell_length_c                   14.5004(3)
_cell_measurement_reflns_used    2276
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.92
_cell_volume                     1643.29(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22691
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.317
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0607P)^2^+0.0896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                2381
_reflns_number_total             3778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3138.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016532
_cod_database_fobs_code          2016532