Aqua(4-hydroxypyridine-2,6-dicarboxylato)(1,10-phenanothroline)copper(II) 4.5-hydrate
Aghabozorg, Hossein; Motyeian, Elham; Soleimannejad, Janet; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar; Acta Crystallographica Section E 64 (2008) m252–m253; doi:10.1107/S1600536807067207

data_2217330
_publ_section_title
;
 Aqua(4-hydroxypyridine-2,6-dicarboxylato)(1,10-phenanothroline)copper(II)
 4.5-hydrate
;
_journal_coeditor_code           SU2032
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m252
_journal_page_last               m253
_journal_paper_doi               10.1107/S1600536807067207
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C7 H3 N O5) (C12 H8 N2) (H2 O)], 4.5H2 O'
_chemical_formula_moiety         'C19 H13 Cu N3 O6, 4.5(H2 O)'
_chemical_formula_sum            'C19 H22 Cu N3 O10.5'
_chemical_formula_weight         523.94
_chemical_name_systematic
;
Aqua(4-hydroxypyridine-2,6-dicarboxylato)(1,10-phenanothroline)copper(II)
4.5-hydrate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.686(4)
_cell_length_b                   44.033(8)
_cell_length_c                   10.3812(18)
_cell_measurement_reflns_used    30613
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.44
_cell_measurement_theta_min      2.29
_cell_volume                     8542(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -72
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59661
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         38.59
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.8805
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            pale-blue
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.326
_refine_ls_abs_structure_details 'Flack (1983), 4504 Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         10800
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                9609
_reflns_number_total             10800
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2032.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C19 H22 Cu N3 O10.50'
_cod_database_code               2217330
_cod_database_fobs_code          2217330