Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')[2-(4-sulfonatoanilino)acetato-κ<i>O</i>]copper(II) dihydrate
Lu, Yue; Li, Xing; Bing, Yue; Zha, Mei-Qin; Li, Yin-Xin; Acta Crystallographica Section E 67 (2011) m402–m403; doi:10.1107/S160053681100746X

data_2229695
_publ_section_title
;
 Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')[2-(4-sulfonatoanilino)acetato-\k<i>O</i>]copper(II)
 dihydrate
;
_journal_coeditor_code           HY2409
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m402
_journal_page_last               m403
_journal_paper_doi               10.1107/S160053681100746X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C8 H7 N O5 S) (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C32 H23 Cu N5 O5 S, 2(H2 O)'
_chemical_formula_sum            'C32 H27 Cu N5 O7 S'
_chemical_formula_weight         689.19
_chemical_name_systematic
;
Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')[2-(4-
sulfonatoanilino)acetato-\k<i>O</i>]copper(II) dihydrate
;
_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                64.61(3)
_cell_angle_beta                 88.77(3)
_cell_angle_gamma                69.83(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3437(19)
_cell_length_b                   13.274(3)
_cell_length_c                   13.880(3)
_cell_measurement_reflns_used    14102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.06
_cell_volume                     1443.6(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14102
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.985
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0596P)^2^+1.1815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                5238
_reflns_number_total             6590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2409.cif
_cod_data_source_block           I
_cod_database_code               2229695
_cod_database_fobs_code          2229695