Aquabis(3-pyridylacrylato)-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-bis(3-pyridylmethanol-κ<i>N</i>)copper(II)
Moncol, Jan; Segľa, Peter; Jašková, Jana; Fischer, Andreas; Melník, Milan; Acta Crystallographica Section E 63 (2007) m698–m700; doi:10.1107/S1600536807005454

data_2212528
_publ_section_title
Aquabis(3-pyridylacrylato)-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-bis(3-pyridylmethanol-\k<i>N</i>)copper(II)
_journal_coeditor_code           DN2124
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m698
_journal_page_last               m700
_journal_paper_doi               10.1107/S1600536807005454
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C8 H6 N O2)2 (C6 H7 N O)2 (H2 O)]'
_chemical_formula_moiety         'C28 H28 Cu N4 O7'
_chemical_formula_sum            'C28 H28 Cu N4 O7'
_chemical_formula_weight         596.09
_chemical_name_systematic
;
Aquabis(3-pyridylacrylato)-\k^2^O,O';\kO-bis(3-pyridylmethanol-\kN)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.749(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.913(2)
_cell_length_b                   6.5950(10)
_cell_length_c                   28.081(5)
_cell_measurement_reflns_used    4231
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      21.36
_cell_measurement_theta_min      3.27
_cell_volume                     2760.5(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction        'SCALEPACK and DENZO(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1998)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker--Nonius kappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            39231
_diffrn_reflns_theta_full        21.36
_diffrn_reflns_theta_max         21.36
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HABITUS; Herrendorf & B\"arnighausen, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6306
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+1.853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                4574
_reflns_number_total             6306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2124.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212528
_cod_database_fobs_code          2212528