Diaquabis(ethylenediamine)copper(II) bis[tris(ethylenediamine)nickel(II)] tris(naphthalene-2,6-disulfonate) tetrahydrate
Cai, Jiwen; Feng, Xiao-Long; Hu, Xiao-Peng; Acta Crystallographica Section C 57 (2001) 1168–1170; doi:10.1107/S0108270101013324

data_2012251
_publ_section_title
;
 Diaquabis(ethylenediamine)copper(II)
 bis[tris(ethylenediamine)nickel(II)] tris(naphthalene-2,6-disulfonate)
 tetrahydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1168
_journal_page_last               1170
_journal_paper_doi               10.1107/S0108270101013324
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Cu (C2 H8 N2)2 (H2 O)2] [Ni (C2 H8 N2)3] (C10 H6 S2 O6)3, 4H2O'
_chemical_formula_moiety
'C4 H20 O2 Cu N4 2+, 2C6 H24 N6 Ni 2+, 3C10 H6 O6 S2 2-, 4H2 O'
_chemical_formula_sum            'C46 H94 Cu N16 Ni2 O24 S6'
_chemical_formula_weight         1628.69
_chemical_name_common            '[Cu(en)2(H2O)2][Ni(en)3]2(2,6nds)3.4H2O'
_chemical_name_systematic
;
Diaquabis(ethylenediamine)copper(II) bis[tris(ethylenediamine)nickel(II)]
tris(naphthalene-2,6-disulfonate) tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.553(2)
_cell_angle_beta                 105.950(2)
_cell_angle_gamma                115.017(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8728(17)
_cell_length_b                   12.5961(17)
_cell_length_c                   13.903(2)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      3.59
_cell_volume                     1786.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .977
_diffrn_measured_fraction_theta_max .977
_diffrn_measurement_device_type  'Bruker 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     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .0330
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10504
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  .92
_exptl_absorpt_correction_T_min  .78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             855
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .08
_refine_diff_density_max         .832
_refine_diff_density_min         -.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          .0437
_refine_ls_R_factor_gt           .0369
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0722P)^2^+0.1603P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1114
_reflns_number_gt                6452
_reflns_number_total             7625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1340.cif
_cod_data_source_block           I
_cod_database_code               2012251