Discrete water clusters in tetra-μ-cyanido-tetracyanidobis(1,4,7-triisopropyl-1,4,7-triazacyclononane)dicopper(II)dinickel(II) tetrahydrate
Cui, Hong-Xia; Wang, Yan-Chao; Acta Crystallographica Section E 68 (2012) m880–m881; doi:10.1107/S1600536812024282

data_2235655
_publ_section_title
;
 Discrete water clusters in
 tetra-\m-cyanido-tetracyanidobis(1,4,7-triisopropyl-1,4,7-triazacyclononane)dicopper(II)dinickel(II)
 tetrahydrate
;
_journal_coeditor_code           VM2171
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m880
_journal_page_last               m881
_journal_paper_doi               10.1107/S1600536812024282
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 Ni2 (C N)8 (C15 H33 N3)2], 4H2 O'
_chemical_formula_moiety         'C38 H66 Cu2 N14 Ni2, 4(H2 O)'
_chemical_formula_sum            'C38 H74 Cu2 N14 Ni2 O4'
_chemical_formula_weight         1035.59
_chemical_name_systematic
;
tetra-\m-cyanido-1:2\k^2^<i>C</i>:<i>N</i>;2:3\k^2^<i>N</i>:<i>C</i>;
3:4\k^2^<i>C</i>:<i>N</i>;4:1\k^2^<i>N</i>:<i>C</i>-tetracyanido-
1\k^2^<i>C</i>,3\k^2^<i>C</i>-bis(1,4,7-triisopropyl-1,4,7-
triazacyclononane)-2\k^3^<i>N</i>,<i>N</i>',<i>N</i>'';
4\k^3^<i>N</i>,<i>N</i>',<i>N</i>''-dicopper(II)dinickel(II) tetrahydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5896(17)
_cell_length_b                   18.092(4)
_cell_length_c                   15.615(3)
_cell_measurement_reflns_used    3989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.0
_cell_volume                     2415.0(9)
_computing_cell_refinement       'XSCANS (Bruker, 1999)'
_computing_data_collection       'XSCANS (Bruker, 1999)'
_computing_data_reduction        'XSCANS (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18582
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_T_min  0.7980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XSCANS; Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0357P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                4475
_reflns_number_total             5622
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2171.cif
_cod_data_source_block           I
_cod_original_cell_volume        2415.1(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235655
_cod_database_fobs_code          2235655