Designing scintillating coordination polymers using a dual-ligand synthetic approach
Arteaga, Ana; Lulich, Alice; Nyman, May; Surbella, Robert G.; CrystEngComm 25 (2023) 4496–4502; doi:10.1039/D3CE00358B

data_7247006
_publ_section_title
;
 Designing scintillating coordination polymers using a dual-ligand
 synthetic approach
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4496
_journal_page_last               4502
_journal_paper_doi               10.1039/D3CE00358B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         Eu(C12H8N2)(C12H6O4)1.5(C3H7NO)
_chemical_formula_sum            'C66 H48 Eu2 N6 O14'
_chemical_formula_weight         1453.02
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-13 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                78.341(3)
_cell_angle_beta                 78.639(3)
_cell_angle_gamma                63.154(3)
_cell_formula_units_Z            1
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_cell_length_b                   12.0576(7)
_cell_length_c                   12.2932(7)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.677
_cell_measurement_theta_min      4.993
_cell_volume                     1447.73(15)
_computing_cell_refinement       'APEX 4, Bruker Nano'
_computing_data_collection       'APEX 4, Bruker Nano'
_computing_data_reduction        'APEX 4, Bruker Nano'
_computing_molecular_graphics    'Crystal Maker X'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            67463
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.676
_diffrn_reflns_theta_min         1.909
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Bruker Apex II'
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, G.M. 2008'
_exptl_crystal_colour            'Clear colorless with faint green hue'
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       Rhomboidal
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         8.416
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0907P)^2^+20.4604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5448
_reflns_number_total             5976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00358b2.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247005--7247007.cif.
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_cod_database_code               7247006
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              45579
_shelx_hkl_checksum              2035