Synthesis, crystal structure, thermal behaviour and magnetic properties of a novel one-dimensional copper(II) complex containing neutral and deprotonated 3-hydroxypyridine ligands
Castillo, Oscar; Luque, Antonio; Iglesias, Sonia; Vitoria, Pablo; Román, Pascual; New Journal of Chemistry 24 (2000) 771–; doi:10.1039/b004072j

data_7051319
_publ_contact_author
;
'Antonio Luque. Departamento de Quimica Inorganica. Facultad de Ciencias
 Universidad del Pais Vasco,  Apdo. 644, E-48080 Bilbao, Spain
;
_publ_section_title
;
 Synthesis, crystal structure, thermal behaviour and magnetic
 properties of a novel one-dimensional copper(II) complex containing
 neutral and deprotonated 3-hydroxypyridine ligands
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              771
_journal_paper_doi               10.1039/b004072j
_journal_volume                  24
_journal_year                    2000
_chemical_compound_source        'aqueous synthesis'
_chemical_formula_sum            'C15 H19 Cu N3 O6'
_chemical_formula_weight         400.87
_chemical_name_systematic
;
catena-[(mu!2$-pyridin-3-onato-N,0)-{aqua-(pyridin-3-onato)
(3-hydroxypyridine)-copper(II)}-water(1/2)]
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.992(2)
_cell_length_b                   13.718(1)
_cell_length_c                   14.130(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.02
_cell_measurement_theta_min      7.68
_cell_volume                     1692.1(6)
_computing_cell_refinement       'local programs'
_computing_data_collection       'CAD4 programs'
_computing_data_reduction        'XCAD (Harms and Wocadlo,1995)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w/2\q mode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5116
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_interval_count 98
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      1.56(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             828
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                3395
_reflns_number_total             4932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004072j.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        1692.1(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C15 H19 Cu1 N3 O6'
_cod_database_code               7051319