Bis[μ-2-(pyridin-2-yl)ethanolato]bis[bromidocopper(II)]
Shaikh, M. Mobin; Mathur, Saloni; Uddin, Md. Jamal; Acta Crystallographica Section E 67 (2011) m1612–; doi:10.1107/S1600536811043637

data_2232234
_publ_section_title
;
 Bis[\m-2-(pyridin-2-yl)ethanolato]bis[bromidocopper(II)]
;
_journal_coeditor_code           FI2115
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1612
_journal_paper_doi               10.1107/S1600536811043637
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 Br2 (C7 H8 N O)2]'
_chemical_formula_moiety         'C14 H16 Br2 Cu2 N2 O2'
_chemical_formula_sum            'C14 H16 Br2 Cu2 N2 O2'
_chemical_formula_weight         531.19
_chemical_name_systematic
;
Bis[\m-2-(pyridin-2-yl)ethanolato]bis[bromidocopper(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.122(4)
_cell_angle_beta                 90.195(3)
_cell_angle_gamma                97.0330(10)
_cell_formula_units_Z            1
_cell_length_a                   4.2066(2)
_cell_length_b                   8.4338(3)
_cell_length_c                   11.5113(6)
_cell_measurement_reflns_used    3586
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.9635
_cell_measurement_theta_min      3.5334
_cell_volume                     405.24(3)
_computing_cell_refinement       'CrysAlis PRO-CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO-CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO-RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_measurement_method       \w/q
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3453
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    7.560
_exptl_absorpt_correction_T_max  0.3597
_exptl_absorpt_correction_T_min  0.2260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO-RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0549P)^2^+0.5089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                1298
_reflns_number_total             1388
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fi2115.cif
_cod_data_source_block           I
_cod_database_code               2232234
_cod_database_fobs_code          2232234