Di-μ-bromido-bis{[<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-(thiophen-2-ylmethylidene)ethane-1,2-diamine]copper(I)]}
Goh, Christopher; Remillard, Zachary D.; Martinez, Andre P.; Keeley, Amanda C.; Jasinski, Jerry P.; Acta Crystallographica Section E 68 (2012) m691–m692; doi:10.1107/S1600536812017989

data_2234597
_publ_section_title
;
 Di-\m-bromido-bis{[<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-(thiophen-2-ylmethylidene)ethane-1,2-diamine]copper(I)]}
;
_journal_coeditor_code           FJ2540
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m691
_journal_page_last               m692
_journal_paper_doi               10.1107/S1600536812017989
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 Br2 (C9 H14 N2 S)2]'
_chemical_formula_moiety         'C18 H28 Br2 Cu2 N4 S2'
_chemical_formula_sum            'C18 H28 Br2 Cu2 N4 S2'
_chemical_formula_weight         651.48
_chemical_name_systematic
;
Di-\m-bromido-bis{[<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-(thiophen-2-
ylmethylidene)ethane-1,2-diamine]copper(I)]}
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.628(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2029(3)
_cell_length_b                   15.4175(3)
_cell_length_c                   8.04875(19)
_cell_measurement_reflns_used    4548
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.1506
_cell_measurement_theta_min      3.1120
_cell_volume                     1199.77(6)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13662
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         32.22
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    5.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.511
_refine_ls_extinction_coef       0.0021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3928
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0303P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                3021
_reflns_number_total             3928
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2540.cif
_cod_data_source_block           I
_cod_original_cell_volume        1199.76(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234597
_cod_database_fobs_code          2234597