A Cyano-Bridged Ionic Pair Complex: [FeNd~2~(CN)~6~(C~10~H~8~N~2~)~4~(H~2~ O)~8~][Fe(CN)~6~].8H~2~O
Yi, Tao; Gao, Song; Chen, Xiong-Wei; Yan, Chun-Hua; Li, Biao-Guo; Acta Crystallographica Section C 54 (1998) 41–43; doi:10.1107/S0108270197012675

data_2006977
_publ_section_title
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 A Cyano-Bridged Ionic Pair Complex:
 [FeNd~2~(CN)~6~(C~10~H~8~N~2~)~4~(H~2~ O)~8~][Fe(CN)~6~].8H~2~O
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              41
_journal_page_last               43
_journal_paper_doi               10.1107/S0108270197012675
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[FeNd2 (CN)6 (C10 H8 N2)4 (H2 O)8] [Fe(CN)6], 8H2 O'
_chemical_formula_moiety         'C46 H64 Fe N14 Nd2 O16 3+, C6 Fe N6 3-'
_chemical_formula_sum            'C52 H64 Fe2 N20 Nd2 O16'
_chemical_formula_weight         1625.42
_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_type_scat_source
'International Tables for Crystallography (Vol. C)'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.23(2)
_cell_angle_beta                 87.63(2)
_cell_angle_gamma                66.21(2)
_cell_formula_units_Z            1
_cell_length_a                   10.174(3)
_cell_length_b                   11.482(3)
_cell_length_c                   15.583(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      4.47
_cell_volume                     1663.3(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994a)'
_computing_data_reduction        'SHELXTL (Siemens, 1994b)'
_computing_molecular_graphics    'XPMA and ZORTEP (Zsolnai, 1997)'
_computing_publication_material  'SHELXTL, SHELXL97'
_computing_structure_refinement  'SHELXTL, SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7151
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        3.59
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Siemens, 1994a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    see_text
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5850
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.1104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                5169
_reflns_number_total             5850
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1180.cif
_cod_data_source_block           NdFeCN
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.1104P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.1104P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1663.4(8)
_cod_database_code               2006977