Bromidobis[2-(pyridin-2-yl)methanol-κ^2^<i>N</i>,<i>O</i>]copper(II) bromide monohydrate
Lah, Nina; Lapanje, Katja; Acta Crystallographica Section C 69 (2013) 624–626; doi:10.1107/S0108270113013437

data_2019002
_publ_section_title
;
 Bromidobis[2-(pyridin-2-yl)methanol-\k^2^<i>N</i>,<i>O</i>]copper(II)
 bromide monohydrate
;
_journal_coeditor_code           SK3487
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              624
_journal_page_last               626
_journal_paper_doi               10.1107/S0108270113013437
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu Br (C6 H7 N O)2] Br , H2 O'
_chemical_formula_moiety         'C12 H14 Br Cu N2 O2 +, Br -, H2 O'
_chemical_formula_sum            'C12 H16 Br2 Cu N2 O3'
_chemical_formula_weight         459.63
_chemical_name_systematic
;
Bromidobis[2-(pyridin-2-yl)methanol-\k^2^<i>N</i>,<i>O</i>]copper(II) bromide
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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                74.974(6)
_cell_angle_beta                 72.481(6)
_cell_angle_gamma                76.590(6)
_cell_formula_units_Z            2
_cell_length_a                   7.9681(6)
_cell_length_b                   9.8543(6)
_cell_length_c                   11.1812(8)
_cell_measurement_reflns_used    3806
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.3746
_cell_measurement_theta_min      2.9062
_cell_volume                     797.24(10)
_computing_cell_refinement       'CrysALIS PRO (Agilent, 2011)'
_computing_data_collection       'CrysALIS PRO (Agilent, 2011)'
_computing_data_reduction        'CrysALIS PRO (Agilent, 2011)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, (2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6592
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    6.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.845
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0382P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                3086
_reflns_number_total             3668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3487.cif
_cod_data_source_block           I
_cod_database_code               2019002
_cod_database_fobs_code          2019002