(2,9-Dimethyl-1,10-phenanthroline)(4-hydroxypyridine-2,6-dicarboxylato)copper(II) trihydrate
Soleimannejad, Janet; Aghabozorg, Hossein; Manteghi, Faranak; Najafi, Shokoh; Acta Crystallographica Section E 65 (2009) m761–m762; doi:10.1107/S1600536809021588

data_2222430
_publ_section_title
;(2,9-Dimethyl-1,10-phenanthroline)(4-hydroxypyridine-2,6-dicarboxylato)copper(II)
 trihydrate
;
_journal_coeditor_code           PV2164
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m761
_journal_page_last               m762
_journal_paper_doi               10.1107/S1600536809021588
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C7 H3 N O5) (C14 H12 N2)], 3H2 O'
_chemical_formula_moiety         'C21 H15 Cu N3 O5, 3(H2 O)'
_chemical_formula_sum            'C21 H21 Cu N3 O8'
_chemical_formula_weight         506.95
_chemical_name_systematic
;
(2,9-Dimethyl-1,10-phenanthroline)(4-hydroxypyridine-2,6-
dicarboxylato)copper(II) trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.1930(10)
_cell_angle_beta                 106.8360(10)
_cell_angle_gamma                109.2630(10)
_cell_formula_units_Z            4
_cell_length_a                   10.0212(2)
_cell_length_b                   14.8645(3)
_cell_length_c                   15.4418(3)
_cell_measurement_reflns_used    10056
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      2.25
_cell_volume                     2061.05(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46562
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8416
_exptl_absorpt_correction_T_min  0.8243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.875
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         12549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.1969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                9400
_reflns_number_total             12549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2164.cif
_cod_data_source_block           I
_cod_database_code               2222430
_cod_database_fobs_code          2222430