Aqua[2,6-bis(pyridin-2-yl)pyridin-4-ol]sulfatocopper(II) dihydrate
Ouellette, Wayne; Zubieta, Jon; Acta Crystallographica Section E 63 (2007) m908–m909; doi:10.1107/S1600536807008914

data_2212638
_publ_section_title
;
 Aqua[2,6-bis(pyridin-2-yl)pyridin-4-ol]sulfatocopper(II) dihydrate
;
_journal_coeditor_code           LH2311
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m908
_journal_page_last               m909
_journal_paper_doi               10.1107/S1600536807008914
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (S O4) (C15 H11 N3 O) (H2 O], 2H2 O'
_chemical_formula_moiety         'C15 H13 Cu N3 O6 S, 2 (H2 O)'
_chemical_formula_sum            'C15 H17 Cu N3 O8 S'
_chemical_formula_weight         462.92
_chemical_name_systematic
;
Aqua[2,6-bis(pyridin-2-yl)pyridin-4-ol]sulfatocopper(II) dihydrate
;
_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                 90.2010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2197(7)
_cell_length_b                   18.4067(10)
_cell_length_c                   6.9874(4)
_cell_measurement_reflns_used    5130
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      3.08
_cell_volume                     1700.24(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'CrystalMaker (Palmer, 2006)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20054
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_correction_T_min  0.5924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      1.81(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       rod
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0444P)^2^+1.0283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                4300
_reflns_number_total             4978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2311.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212638
_cod_database_fobs_code          2212638