(2,9-Dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) trihydrate
Ibrahim Uçar; Ahmet Bulut; Orhan Büyükgüngör; Acta Crystallographica Section C 61 (2005) m479–m481; doi:10.1107/S010827010503146X

data_2015132
_publ_section_title
;(2,9-Dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II)
 trihydrate
;
_journal_coeditor_code           FA1158
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m479
_journal_page_last               m481
_journal_paper_doi               10.1107/S010827010503146X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C7 H3 N O4) (C14 H12 N2)], 3H2 O'
_chemical_formula_moiety         'C21 H15 Cu N3 O4, 3H2 O'
_chemical_formula_sum            'C21 H21 Cu N3 O7'
_chemical_formula_weight         490.96
_chemical_name_systematic
;
(2,9-Dimethyl-1,10-phenanthroline-\k^2^,N.N')(dipicolinato-
\k^3^O^2^,N,O^6^)copper(II) trihydrate
;
_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                 110.866(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6634(12)
_cell_length_b                   10.8960(6)
_cell_length_c                   13.6985(11)
_cell_measurement_reflns_used    4580
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      1.75
_cell_volume                     2045.1(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       \w
_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  0.0916
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17419
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.39
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32, Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.744
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4848
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                3555
_reflns_number_total             4848
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1158.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015132
_cod_database_fobs_code          2015132