Bis[<i>N</i>-(2-aminoethyl)ethane-1,2-diamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II) tris[diamminetetrakis(thiocyanato-κ<i>N</i>)chromate(III)] thiocyanate dimethyl sulfoxide tetradecasolvate monohydrate
Nikitina, Vitalina M.; Nesterova, Oksana V.; Zubatyuk, Roman I.; Shishkin, Oleg V.; Rusanova, Julia A.; Acta Crystallographica Section E 67 (2011) m1023–m1024; doi:10.1107/S1600536811025980

data_2231001
_publ_section_title
;
 Bis[<i>N</i>-(2-aminoethyl)ethane-1,2-diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
 tris[diamminetetrakis(thiocyanato-\k<i>N</i>)chromate(III)]
 thiocyanate dimethyl sulfoxide tetradecasolvate monohydrate
;
_journal_coeditor_code           BR2170
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1023
_journal_page_last               m1024
_journal_paper_doi               10.1107/S1600536811025980
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu (C4 H13 N3)2]2 [Cr (N C S)4 (N H3)2]3 (N C S), 14C2 H6 O S, H2 O'
_chemical_formula_moiety
'2(C8 H26 Cu N6 2+), 3(C4 H6 Cr N6 S4 2), C N S -, 14(C2 H6 O S), H2 O'
_chemical_formula_sum            'C57 H156 Cr3 Cu2 N31 O15 S27'
_chemical_formula_weight         2665.12
_chemical_name_systematic
;
Bis[<i>N</i>-(2-aminoethyl)ethane-1,2-diamine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
tris[diamminetetrakis(thiocyanato-\k<i>N</i>)chromate(III)] thiocyanate
dimethyl sulfoxide tetradecasolvate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'BRUKER SHELXTL (Sheldrick, 2008)'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.256(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9110(2)
_cell_length_b                   26.5332(5)
_cell_length_c                   20.2756(4)
_cell_measurement_reflns_used    6255
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.72
_cell_volume                     6406.3(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w and \f'
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32460
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2794
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         14316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                9143
_reflns_number_total             14316
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            br2170.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231001
_cod_database_fobs_code          2231001