Diaqua-κ^2^<i>O</i>-tris(1,10-phenanthroline)-1κ^2^<i>N</i>,<i>N</i>';2κ^4^<i>N</i>,<i>N</i>'-μ-5-sulfonatoisophthalato-1:2κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^-dicopper(II) perchlorate trihydrate
Wei-Dong Wang; Xin-Hua Li; Acta Crystallographica Section E 61 (2005) m1534–m1536; doi:10.1107/S1600536805021641

data_2206522
_publ_section_title
;Diaqua-\k^2^<i>O</i>-tris(1,10-phenanthroline)-1\k^2^<i>N</i>,<i>N</i>';2\k^4^<i>N</i>,<i>N</i>'-\m-5-sulfonatoisophthalato-1:2\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^-dicopper(II)
 perchlorate trihydrate
;
_journal_coeditor_code           RN6053
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1534
_journal_page_last               m1536
_journal_paper_doi               10.1107/S1600536805021641
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu2 (C8 H3 O7 S) (C12 H8 N2)3 (H2 O)2] Cl O4, 3H2 O'
_chemical_formula_moiety         'C44 H31 Cu2 N6 O9 S, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C44 H37 Cl Cu2 N6 O16 S'
_chemical_formula_weight         1100.39
_chemical_name_systematic
;
Diaqua-\k^2^O-tris(1,10-phenanthroline)-1\k^2^N,N';2\k^4^N,N'-
\m-5-sulfonatoisophthalato-1:2\k^4^O^1^,O^1'^:O^3^,O^3'^-dicopper(II)
perchlorate 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                117.5830(10)
_cell_angle_beta                 95.397(2)
_cell_angle_gamma                103.7320(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7224(9)
_cell_length_b                   15.1064(12)
_cell_length_c                   15.2183(11)
_cell_measurement_reflns_used    7887
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.58
_cell_volume                     2254.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX 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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11966
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         7887
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0735P)^2^+2.2465P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                6173
_reflns_number_total             7887
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6053.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               2206522
_cod_database_fobs_code          2206522