Diaquabis(propane-1,3-diamine)copper(II) bis[diamminetetrakis(thiocyanato-κ<i>N</i>)chromate(III)] dimethyl sulfoxide octasolvate
Nikitina, Vitalina M.; Nesterova, Oksana V.; Zubatyuk, Roman I.; Shishkin, Oleg V.; Rusanova, Julia A.; Acta Crystallographica Section E 67 (2011) m849–m850; doi:10.1107/S160053681102023X

data_2230576
_publ_section_title
;
 Diaquabis(propane-1,3-diamine)copper(II)
 bis[diamminetetrakis(thiocyanato-\k<i>N</i>)chromate(III)] dimethyl
 sulfoxide octasolvate
;
_journal_coeditor_code           BR2167
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m849
_journal_page_last               m850
_journal_paper_doi               10.1107/S160053681102023X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu (C3 H10 N2)2 (H2 O1)2], [Cr (N C S)4 (N H3)2], 8(C2 H6 O S)'
_chemical_formula_moiety
'C6 H24 Cu N4 O2 2+, 2(C4 H6 Cr N6 S4 -), 8(C2 H6 O S)'
_chemical_formula_sum            'C30 H84 Cr2 Cu N16 O10 S16'
_chemical_formula_weight         1509.63
_chemical_name_systematic
;
Diaquabis(propane-1,3-diamine)copper(II)
bis[diamminetetrakis(thiocyanato-\k<i>N</i>)chromate(III)]
dimethyl sulfoxide octasolvate
;
_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                72.466(8)
_cell_angle_beta                 89.664(7)
_cell_angle_gamma                61.535(10)
_cell_formula_units_Z            1
_cell_length_a                   12.2609(11)
_cell_length_b                   12.2772(12)
_cell_length_c                   13.8578(12)
_cell_measurement_reflns_used    4303
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.93
_cell_volume                     1724.9(3)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15229
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.86
_diffrn_reflns_theta_min         2.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             789
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0448P)^2^+1.0385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                6966
_reflns_number_total             8482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2167.cif
_cod_data_source_block           I
_cod_database_code               2230576
_cod_database_fobs_code          2230576