A cyano-bridged dinuclear 4<i>f</i>‒3<i>d</i> array
Kou, Hui-Zhong; Gao, Song; Wang, Ru-Ji; Acta Crystallographica Section C 58 (2002) m325–m326; doi:10.1107/S0108270102005966

data_2012747
_publ_section_title
;
 A cyano-bridged dinuclear 4<i>f</i>--3<i>d</i> array
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m325
_journal_page_last               m326
_journal_paper_doi               10.1107/S0108270102005966
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cr Dy (C4 H7 N O)4 (C N)6 (H2 O)3], 2H2O'
_chemical_formula_moiety         'C22 H34 Cr Dy N10 O7, 2H2 O'
_chemical_formula_sum            'C22 H38 Cr Dy N10 O9'
_chemical_formula_weight         801.12
_chemical_name_systematic
;
triaqua-1\k^3^O-\m-cyano-1:2\k^2^N:C-pentacyano-2\k^5^C-tetrakis
-(2-pyrrolidone-1\kO)chromium(III)dysprosium(III) dihydrate
;
_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
_cell_angle_alpha                90.19(3)
_cell_angle_beta                 92.40(3)
_cell_angle_gamma                91.10(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1442(18)
_cell_length_b                   12.448(3)
_cell_length_c                   14.518(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.51
_cell_volume                     1650.8(6)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9078
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    2.635
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.247
_refine_diff_density_min         -0.947
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0281P)^2^+3.8796P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                5457
_reflns_number_total             5798
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1183.cif
_cod_data_source_block           I
_cod_database_code               2012747
_cod_database_fobs_code          2012747