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_7041710
_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_moiety         '0.5(C12 Co2 K2 N12), 4(C0.5 H3 N0.5)'
_chemical_formula_sum            'C8 H12 Co K N8'
_chemical_formula_weight         318.29
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2016-10-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-10-07 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.38833(18)
_cell_length_b                   11.38833(18)
_cell_length_c                   11.38833(18)
_cell_measurement_reflns_used    2768
_cell_measurement_temperature    443(2)
_cell_measurement_theta_max      29.3480
_cell_measurement_theta_min      3.0910
_cell_volume                     1477.00(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      443.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.4350
_diffrn_detector_type            'Sapphire1, long nozzle'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -67.00 122.75   0.75   25.00    --   28.00   0.00   0.00  253
  2  \w    -36.00  79.50   0.75   25.00    --   34.00 -84.00   0.00  154
  3  \w    -36.00  79.50   0.75   25.00    --   34.00 -84.00  88.00  154
  4  \w    -36.00  79.50   0.75   25.00    --   34.00 -84.00 180.00  154
  5  \w    -36.00  79.50   0.75   25.00    --   34.00 -84.00 268.00  154
  6  \w    -26.00 -11.75   0.75   25.00    --   28.00  45.00  45.00   19
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire1, long nozzle'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0435652000
_diffrn_orient_matrix_UB_12      -0.0175969000
_diffrn_orient_matrix_UB_13      -0.0409068000
_diffrn_orient_matrix_UB_21      -0.0440360000
_diffrn_orient_matrix_UB_22      0.0085299000
_diffrn_orient_matrix_UB_23      0.0432080000
_diffrn_orient_matrix_UB_31      -0.0065136000
_diffrn_orient_matrix_UB_32      0.0591475000
_diffrn_orient_matrix_UB_33      -0.0183548000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0066
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3079
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.187
_diffrn_reflns_theta_min         3.098
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         104
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1120P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                104
_reflns_number_total             104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03915d2.cif
_cod_data_source_block           prytsco170caa
_cod_depositor_comments
'Adding full bibliography for 7041709--7041710.cif.'
_cod_original_cell_volume        1477.00(7)
_cod_database_code               7041710
_chemical_oxdiff_formula         'C8 Co K N8'
_shelx_estimated_absorpt_t_max   0.762
_shelx_estimated_absorpt_t_min   0.648
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All N(H) groups
2. Restrained distances
 N2-H2A
 0.9 with sigma of 0.002
 H2A-N1
 1.65 with sigma of 0.02
3. Others
 Fixed Sof: C2(0.04167) N2(0.04167) H2A(0.125) H2(0.125)
;
_shelx_res_checksum              26845
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.211
_oxdiff_exptl_absorpt_empirical_full_min 0.878