An Effective Approach to Layered Structures of Hybrid Prussian Blue Complexes: Monolayered [Sm(DMF)2(H2O)3(μ-CN)3M(CN)3]n·nH2O and Bilayered [Sm(DMF)(H2O)3(μ-CN)4M(CN)2]n·nH2O (M = Fe, Co)
Chen, Wen-Tong; Wang, Ming-Sheng; Cai, Li-Zhen; Xu, Gang; Akitsu, Takashiro; Akita-Tanaka, Motoko; Guo,; Huang, Jin-Shun; Crystal Growth & Design 6 (2006) 1738–; doi:10.1021/cg060199c

data_4511494
_publ_section_title
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 An Effective Approach to Layered Structures of Hybrid Prussian Blue
 Complexes:&#x2009; Monolayered
 [Sm(DMF)2(H2O)3(\m-CN)3M(CN)3]n&#x00B7;nH2O and Bilayered
 [Sm(DMF)(H2O)3(\m-CN)4M(CN)2]n&#x00B7;nH2O (M = Fe, Co)
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_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1738
_journal_paper_doi               10.1021/cg060199c
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         Sm(DMF)(H2O)3Co(CN)6.H2O
_chemical_formula_sum            'C9 H15 Co N7 O5 Sm'
_chemical_formula_weight         510.56
_chemical_melting_point          ?
_chemical_name_common            Sm(DMF)(H2O)3Co(CN)6.H2O
_chemical_name_systematic        Sm(DMF)(H2O)3Co(CN)6.H2O
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.759(2)
_cell_angle_beta                 85.256(2)
_cell_angle_gamma                79.314(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5205(10)
_cell_length_b                   9.0527(12)
_cell_length_c                   12.9486(17)
_cell_measurement_temperature    293(2)
_cell_volume                     848.65(19)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens SMART 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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.1391
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4470
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    4.436
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.601395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens Smart CCD)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.272
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                2119
_reflns_number_total             2957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060199csi20060406_060643.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 

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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511494