Gadolinium Potassium Hexacyanoferrate(II) Trihydrate
Mullica, D. F.; Ward, J. L.; Sappenfield, E. L.; Acta Crystallographica Section C 52 (1996) 2956–2959; doi:10.1107/S0108270196010840

data_2005746
_publ_section_title
;
 Gadolinium Potassium Hexacyanoferrate(II) Trihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2956
_journal_page_last               2959
_journal_paper_doi               10.1107/S0108270196010840
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Gd K Fe (C N)6 , 3H2 O'
_chemical_formula_moiety         'C6 Fe1 Gd1 K1 N6, 3H2 O               '
_chemical_formula_structural     'Gd K (Fe (C N)6) (H2 O)3'
_chemical_formula_sum            'C6 H6 Fe Gd K N6 O3'
_chemical_formula_weight         462.35
_chemical_name_common
;
Gadolinium potassium iron hexacyanide trihydrate
;
_chemical_name_systematic
;
Gadolinium potassium hexacyanoferrate (II) trihydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.632(3)
_cell_length_b                   13.618(2)
_cell_length_c                   7.2249(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      16.24
_cell_volume                     1242.8(4)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf Nonius, 1988)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'SHELXTL-Plus, XP (Siemens, 1994)'
_computing_publication_material  'local CIFGEN program'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution
'SHELXTL-Plus (Sheldrick, 1989) (heavy-atom Patterson method)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD4-F'
_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  0.0218
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            1507
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120.0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.829
_exptl_absorpt_correction_T_max  0.477
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   'Integration from crystal shape'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.47
_exptl_crystal_density_meas      2.41(5)
_exptl_crystal_density_method    'flotation in bromoform and bromobenzene'
_exptl_crystal_description       'Clear rod'
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.920
_refine_diff_density_min         -1.101
_refine_ls_extinction_coef       0.00044(8)
_refine_ls_extinction_method     'SHELXTL-Plus (Sheldrick, 1989)'
_refine_ls_goodness_of_fit_obs   1.165
_refine_ls_hydrogen_treatment    'No hydrogens located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1022
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_obs          0.023
_refine_ls_shift/esd_max         0.366
_refine_ls_shift/esd_mean        0.035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0007F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.407
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1022
_reflns_number_total             1141
_reflns_observed_criterion       >4.0sigma(F)
_cod_data_source_file            br1153.cif
_cod_data_source_block           HXCN3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0007F^2^]' 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^(F) + 0.0007F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1242.9(3)
_cod_original_formula_sum        'C6 H6 Fe1 Gd1 K1 N6 O3'
_cod_database_code               2005746