Incorporation of hexacyanidoferrate(iii) ion in photoluminescent trimetallic Eu(3-pyridone)[Co1−xFex(CN)6] chains exhibiting tunable visible light absorption and emission properties
Chorazy, Szymon; Zakrzewski, Jakub J.; Wang, Junhao; Ohkoshi, Shin-ichi; Sieklucka, Barbara; CrystEngComm 20 (2018) 5695–; doi:10.1039/C8CE01020J

data_7231444
_publ_section_title
;
 Incorporation of hexacyanidoferrate(iii) ion in photoluminescent
 trimetallic Eu(3-pyridone)[Co1&#x2212;xFex(CN)6] chains exhibiting
 tunable visible light absorption and emission properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5695
_journal_paper_doi               10.1039/C8CE01020J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C16 H18 Co0.50 Eu Fe0.50 N8 O6, H2 O'
_chemical_formula_sum            'C16 H20 Co0.5 Eu Fe0.5 N8 O7'
_chemical_formula_weight         645.75
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-01-30T19:07:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.4190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9139(7)
_cell_length_b                   9.2609(4)
_cell_length_c                   17.7694(8)
_cell_measurement_reflns_used    12941
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.623
_cell_measurement_wavelength     0.71073
_cell_volume                     2345.31(18)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12941
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.176
_diffrn_reflns_theta_min         2.623
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.365
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+1.7312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0377
_reflns_Friedel_coverage         0
_reflns_number_gt                2464
_reflns_number_total             2604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01020j2.cif
_cod_data_source_block           EuCo50Fe50
_cod_depositor_comments
'Adding full bibliography for 7231436--7231445.cif.'
_cod_original_cell_volume        2345.30(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C16 H20 Co0.50 Eu Fe0.50 N8 O7'
_cod_database_code               7231444