Towards frustration in Eu(II) Archimedean tessellations.
Chen, Hua; Manvell, Anna S.; Kubus, Mariusz; Dunstan, Maja A.; Lorusso, Giulia; Gracia, David; Jørgensen, Mike S B; Kegnæs, Søren; Wilhelm, Fabrice; Rogalev, Andrei; Evangelisti, Marco; Pedersen, Kasper S.; Chemical communications (Cambridge, England) 59 (2023) 1609–1612; doi:10.1039/d2cc06224k

data_7131108
_publ_section_title
;
 Towards frustration in Eu(II) Archimedean tessellations.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1609
_journal_page_last               1612
_journal_paper_doi               10.1039/d2cc06224k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C10 H10 Eu I2 N5'
_chemical_formula_sum            'C10 H10 Eu I2 N5'
_chemical_formula_weight         605.99
_chemical_name_systematic
catena-[pentakis(pyrazine)-tetrakis-iodido-bis-europium(II))]
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                93.079(7)
_cell_angle_beta                 95.703(6)
_cell_angle_gamma                92.678(7)
_cell_formula_units_Z            2
_cell_length_a                   8.1924(6)
_cell_length_b                   8.9731(8)
_cell_length_c                   12.6268(11)
_cell_measurement_reflns_used    1900
_cell_measurement_temperature    119.98(16)
_cell_measurement_theta_max      75.9220
_cell_measurement_theta_min      3.5050
_cell_volume                     921.02(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.98(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 21.2292
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_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    -90.00 -13.00   1.00    3.11    --  -40.99 125.00  90.00   77
  2  \w    -65.00  32.00   1.00    3.11    --  -40.99  38.00   0.00   97
  3  \w   -109.00 -19.00   1.00    3.11    --  -40.99 -38.00-180.00   90
  4  \w     26.00 106.00   1.00    3.11    --   40.99  38.00  90.00   80
  5  \w     45.00  89.00   1.00    3.11    --   40.99-125.00  30.00   44
  6  \w     37.00 105.00   1.00   12.45    --  112.00-111.00-150.00   68
  7  \w     60.00 129.00   1.00   12.45    --  112.00 178.00   0.00   69
  8  \w     37.00 113.00   1.00   12.45    --  112.00-111.00 -30.00   76
  9  \w    112.00 137.00   1.00   12.45    --  112.00 -45.00 150.00   25
 10  \w     64.00 103.00   1.00   12.45    --  112.00 -45.00 150.00   39
 11  \w     59.00 168.00   1.00   12.45    --  112.00  15.00  60.00  109
 12  \w     39.00  88.00   1.00   12.45    --  112.00-111.00  90.00   49
 13  \w     47.00 128.00   1.00   12.45    --  112.00 -45.00 -90.00   81
 14  \w     46.00 113.00   1.00   12.45    --  112.00-111.00-180.00   67
 15  \w     36.00  77.00   1.00   12.45    --  112.00 -30.00  30.00   41
 16  \w    102.00 128.00   1.00   12.45    --  112.00 -61.00 -60.00   26
 17  \w     55.00  80.00   1.00   12.45    --  112.00-111.00   0.00   25
 18  \w    109.00 172.00   1.00   12.45    --  112.00 111.00 -30.00   63
 19  \w     67.00 151.00   1.00   12.45    --  112.00 178.00-150.00   84
 20  \w     84.00 176.00   1.00   12.45    --  112.00  61.00 -60.00   92
 21  \w     79.00 113.00   1.00   12.45    --  112.00-111.00 -90.00   34
 22  \w     70.00 112.00   1.00   12.45    --  112.00-111.00  30.00   42
 23  \w    114.00 139.00   1.00   12.45    --  112.00 111.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0159481000
_diffrn_orient_matrix_UB_12      -0.1570526000
_diffrn_orient_matrix_UB_13      -0.0568196000
_diffrn_orient_matrix_UB_21      0.0854239000
_diffrn_orient_matrix_UB_22      0.0608677000
_diffrn_orient_matrix_UB_23      -0.0933039000
_diffrn_orient_matrix_UB_31      0.1681115000
_diffrn_orient_matrix_UB_32      -0.0356722000
_diffrn_orient_matrix_UB_33      0.0561434000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.512
_diffrn_reflns_theta_min         3.524
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    50.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_preparation
'The crystal was transferred directly from solution to polybutene oil and mounted on a nylon loop.,Magnetic properties'
_exptl_crystal_recrystallization_method
'An acetonitrile solution of EuI2 was layered with an acetonitrile solution of pyrazine at -20C for 11 days.'
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.981
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3044
_reflns_number_total             3809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06224k2.cif
_cod_data_source_block           eui2pyz
_cod_depositor_comments
'Adding full bibliography for 7131107--7131108.cif.'
_cod_database_code               7131108
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Eu1 I2 N5 C10 H10'
_shelx_estimated_absorpt_t_max   0.090
_shelx_estimated_absorpt_t_min   0.056
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 7.004
_oxdiff_exptl_absorpt_empirical_full_min 0.387