μ~2~-Oxalato-κ^2^<i>O</i>,<i>O</i>':κ^2^<i>O</i>'',<i>O</i>'''-bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)] dinitrate dihydrate
Zhang, Xiang-Dong; Zhao, Zhen; Sun, Jin-Yu; Ma, Yong-Chao; Zhu, Miao-Li; Acta Crystallographica Section E 61 (2005) m2643–m2645; doi:10.1107/S1600536805037396

data_2207617
_publ_section_title
;\m~2~-Oxalato-\k^2^<i>O</i>,<i>O</i>':\k^2^<i>O</i>'',<i>O</i>'''-bis[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 dinitrate dihydrate
;
_journal_coeditor_code           NG6236
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2643
_journal_page_last               m2645
_journal_paper_doi               10.1107/S1600536805037396
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu2 (C2 O4) (C12 H8 N2)2 (H2 O)2] (N O3)2, 2H2 O'
_chemical_formula_moiety         'C26 H20 Cu2 N4 O6 2+, 2N O3 -, 2H2 O'
_chemical_formula_sum            'C26 H24 Cu2 N6 O14'
_chemical_formula_weight         771.59
_chemical_name_systematic
;
\m~2~-Oxalato-\k^2^O,O':\k^2^O'',O'''-bis[aqua(1,10-phenanthroline-
\k^2^N,N')copper(II)] dinitrate dihydrate
;
_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 (water O-H) and geom (C-H)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.761(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7792(7)
_cell_length_b                   11.2380(11)
_cell_length_c                   17.5795(15)
_cell_measurement_reflns_used    4718
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.18
_cell_volume                     1463.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
SHELXTL/PC (Sheldrick, 1999) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7716
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.4467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                2590
_reflns_number_total             2862
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6236.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207617