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_1517318
_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_sum            'C6 H9 Co N6 O4.5 Pr'
_chemical_formula_weight         437.016
_chemical_name_common
'praseodymium(III) hexacyanidocobaltate(III) tetrahemihydrate'
_chemical_name_systematic
'praseodymium(III) hexacyanidocobaltate(III) tetrahemihydrate'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.431(7)
_cell_length_b                   12.815(11)
_cell_length_c                   14.298(13)
_cell_measurement_reflns_used    940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.868
_cell_measurement_theta_min      3.475
_cell_volume                     1362(2)
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_molecular_graphics    'XPMA/ZORTEP, WebLab Viewer 3.7'
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.2413
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3789
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         102
_exptl_absorpt_coefficient_mu    4.773
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.822016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick 1996'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal capped prism'
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.226
_refine_diff_density_max         3.089
_refine_diff_density_min         -2.523
_refine_diff_density_rms         0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         805
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+102.1499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                723
_reflns_number_total             805
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             1516510
_cod_data_source_file            c4sc00809j2.cif
_cod_data_source_block           PrCo(CN)6_4.5H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_sg_symbol_H-M      Cmcm
_cod_original_formula_sum        'C6 H9 Co N6 O4.50 Pr'
_cod_database_code               1517318