Diaquabis(ethylenediamine)copper(II) bis(4-nitrobenzoate)
Harrison, William T. A.; Slawin, Alexandra M. Z.; Sharma, Raj Pal; Sharma, Upendra; Bhama, Shekar; Acta Crystallographica Section E 63 (2007) m178–m180; doi:10.1107/S1600536806052901

data_2211753
_publ_section_title
;
 Diaquabis(ethylenediamine)copper(II) bis(4-nitrobenzoate)
;
_journal_coeditor_code           CF2072
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m178
_journal_page_last               m180
_journal_paper_doi               10.1107/S1600536806052901
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C2 H8 N2)2 (H2 O)2] (C7 H4 N O4)2'
_chemical_formula_moiety         'C4 H20 Cu N4 O2 2+, 2 C7 H4 N O4 -'
_chemical_formula_sum            'C18 H28 Cu N6 O10'
_chemical_formula_weight         552.00
_chemical_name_systematic
;
Diaquabis(ethylenediamine)copper(II) bis(4-nitrobenzoate)
;
_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                95.48(2)
_cell_angle_beta                 98.43(2)
_cell_angle_gamma                114.26(2)
_cell_formula_units_Z            1
_cell_length_a                   6.0019(5)
_cell_length_b                   7.1230(4)
_cell_length_c                   15.370(2)
_cell_measurement_reflns_used    2340
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.72
_cell_volume                     583.69(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2004)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3754
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             287
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0337P)^2^+0.5044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                1930
_reflns_number_total             2005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2072.cif
_cod_data_source_block           I
_cod_database_code               2211753
_cod_database_fobs_code          2211753