Flexible crystals of perovskite-like coordination polymers with a tunable and switchable organic guest: (CH3NH3)2[KFe(CN)6] and (CH3NH3)2[KCo(CN)6].
Rok, M.; Prytys, J. K.; Kinzhybalo, V.; Bator, G.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2322–2331; doi:10.1039/c6dt03915d

data_7041709
_publ_section_title
;
 Flexible crystals of perovskite-like coordination polymers with a tunable
 and switchable organic guest: (CH3NH3)2[KFe(CN)6] and
 (CH3NH3)2[KCo(CN)6].
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2322
_journal_page_last               2331
_journal_paper_doi               10.1039/c6dt03915d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C81 H72 N17 O Sm'
_chemical_formula_weight         1449.94
_chemical_name_common
'Tetra(n-butyl)ammonium bis(phthalocyaninato)samarate(III)] Methanole Solvate'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc5207g
_audit_creation_method           SHELXL-97
_audit_update_record
;
2000-10-09 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.243(5)
_cell_length_b                   25.508(4)
_cell_length_c                   11.501(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     7405(3)
_computing_cell_refinement
'CAD4-PC version 1.2, March 1993 (Enraf-Nonius)'
_computing_data_collection
'CAD4-PC version 1.2, March 1993 (Enraf-Nonius)'
_computing_data_reduction        'Molen (Fair, 1990)'
_computing_molecular_graphics    'Diamond (Bergerhoff, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 92 (Altomare, 1992)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 Turbo'
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6858
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  'every 240 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.850
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          1.02
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                5090
_reflns_number_total             6858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03915d2.cif
_cod_data_source_block           (nBu4N)[Sm(pc2-)2]*CH3OH
_cod_depositor_comments
'Adding full bibliography for 7041709--7041710.cif.'
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7041709