Octakis(dimethyl sulfoxide-<i>O</i>)gadolinium(III) Hexacyanoferrate(III)
Martti Klinga; Rafael Cuesta; José María Moreno; José Manuel Dominguez-Vera; Enrique Colacio; Raikko Kivekäs; Acta Crystallographica Section C 54 (1998) 1275–1277; doi:10.1107/S0108270198004545

data_2007663
_publ_section_title
;
 Octakis(dimethyl sulfoxide-<i>O</i>)gadolinium(III)
 Hexacyanoferrate(III)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1275
_journal_page_last               1277
_journal_paper_doi               10.1107/S0108270198004545
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Gd (C2 H6 O S)8] [Fe (C N)6]'
_chemical_formula_structural     'C22 H48 Fe Gd N6 O8 S8'
_chemical_formula_sum            'C22 H48 Fe Gd N6 O8 S8'
_chemical_formula_weight         994.24
_chemical_name_common
;
Octakis(dimethylsulfoxide-O)gadolinium(III) hexacyanoferrate(III)
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.920(2)
_cell_length_b                   10.631(2)
_cell_length_c                   19.413(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      13.03
_cell_measurement_theta_min      5.75
_cell_volume                     2045.6(7)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1993a)
;
_computing_data_reduction
;
PROCESS in TEXSAN (Molecular Structure Corporation, 1993b)
;
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
_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  0.056
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3500
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.718
_refine_diff_density_min         -0.871
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.169
_refine_ls_goodness_of_fit_obs   1.213
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_restrained_S_obs      1.213
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_obs          .052
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0489P)^2^+6.92P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.121
_refine_ls_wR_factor_obs         .116
_reflns_number_observed          2834
_reflns_number_total             3315
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            os1014.cif
_cod_data_source_block           rgd
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0489P)^2^+6.92P] 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^)+(0.0489P)^2^+6.92P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2007663