Bis[(5-bromopyridin-2-yl)methanolato-κ^2^<i>N</i>,<i>O</i>]copper(II) monohydrate
Hamaguchi, Tomohiko; Kawahara, Issei; Ando, Isao; Acta Crystallographica Section E 69 (2013) m585–; doi:10.1107/S1600536813026974

data_2238778
_publ_section_title
;
 Bis[(5-bromopyridin-2-yl)methanolato-\k^2^<i>N</i>,<i>O</i>]copper(II)
 monohydrate
;
_journal_coeditor_code           RU2055
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m585
_journal_paper_doi               10.1107/S1600536813026974
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C6 H5 Br N O)2], H2 O'
_chemical_formula_moiety         'C12 H10 Br2 Cu N2 O2, H2 O'
_chemical_formula_sum            'C12 H12 Br2 Cu N2 O3'
_chemical_formula_weight         455.60
_chemical_name_systematic
;
Bis[(5-bromopyridin-2-yl)methanolato-\k^2^<i>N</i>,<i>O</i>]copper(II)
monohydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.338(3)
_cell_angle_beta                 103.334(3)
_cell_angle_gamma                100.400(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1892(9)
_cell_length_b                   7.5438(9)
_cell_length_c                   13.2195(15)
_cell_measurement_temperature    100(2)
_cell_volume                     670.41(14)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2002)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2002)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2002)'
_computing_molecular_graphics
;
Yadokari-XG 2009 (Wakita, 2001; Kabuto <i>et al.</i>,
2009), Mercury
(Bruno <i>et al.</i>, 2002) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
Yadokari-XG 2009 (Wakita, 2001; Kabuto <i>et al.</i>,
2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6697
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    7.596
_exptl_absorpt_correction_T_max  0.7509
_exptl_absorpt_correction_T_min  0.3954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0208P)^2^+0.8098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                2305
_reflns_number_total             3074
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2055.cif
_cod_data_source_block           I
_cod_database_code               2238778