Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.; Chemical Science 5 (2014) 3409–; doi:10.1039/C4SC00809J

data_1516507
_publ_section_title
;
 Topotactic structural conversion and hydration-dependent thermal
 expansion in robust LnMIII(CN)6&#x00B7;nH2O and flexible
 ALnFeII(CN)6&#x00B7;nH2O frameworks (A = Li, Na, K; Ln = La--Lu, Y; M =
 Co, Fe; 0 &#x2264; n &#x2264; 5)
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3409
_journal_paper_doi               10.1039/C4SC00809J
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C6 H10 Co1 La1 N6 O5'
_chemical_formula_sum            'C6 H10 Co La N6 O5'
_chemical_formula_weight         444.02
_chemical_name_common
'lanthanum(III) hexacyanidocobaltate(III) pentahydrate'
_chemical_name_systematic
'lanthanum(III) hexacyanidocobaltate(III) pentahydrate'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     geom
_audit_creation_date             14-03-18
_audit_creation_method           'CRYSTALS_ver_14.30 + LaueG software'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.4597(11)
_cell_length_b                   7.4597(11)
_cell_length_c                   14.293(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    300
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     688.8(2)
_computing_cell_refinement       'LaueG (Piltz, 2011)'
_computing_data_collection       'MAATEL/ANSTO control program'
_computing_data_reduction
'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      '31 images, exposure time  100 minutes'
_diffrn_radiation_wavelength     0.85
_diffrn_reflns_av_R_equivalents  0.1789
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            596
_diffrn_reflns_resolution_max    1.43
_diffrn_reflns_theta_full        70.44
_diffrn_reflns_theta_max         70.53
_diffrn_reflns_theta_min         0.443
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.0
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?block
_exptl_crystal_F_000             192
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          2
_refine_diff_density_max         1.75
_refine_diff_density_min         -2.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         558
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.1180
_refine_ls_shift/su_max          0.0000176
_refine_ls_shift/su_mean         0.0000038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 3.73 1.42 2.70 1.13 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0935
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                574
_reflns_number_total             596
_reflns_threshold_expression     >2sigma(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1153
_oxford_refine_ls_scale          0.714(8)
_oxford_reflns_number_all        594
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c4sc00809j2.cif
_cod_data_source_block           LaCo(CN)6_5H2O_neutron
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516507--1516516.cif.
;
_cod_original_sg_symbol_H-M      'P 63/m '
_cod_original_formula_sum        'C6 H10 Co1 La1 N6 O5'
_cod_database_code               1516507
_iucr_refine_instruction_details_constraints
;
FULL FIRST( X'S, U'S ) UNTIL LAST 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.02000 = O(2) TO H(2) 
U(IJ) .0, 0.02000 = O(2) TO H(2,5,1,1,1) 
U(IJ) .0, 0.02000 = O(2) TO H(2,3,1,1) 
U(IJ) .0, 0.02 = O(1) TO H(1) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;