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_7247007
_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(C12H6O4)(C12H7O4)(C15H11N3)
_chemical_formula_sum            'C39 H24 Eu N3 O8'
_chemical_formula_weight         814.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 101.1880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.75580(10)
_cell_length_b                   18.23070(10)
_cell_length_c                   18.76160(10)
_cell_measurement_reflns_used    6710
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.405087
_cell_measurement_theta_min      0.794157
_cell_volume                     3273.43(4)
_computing_cell_refinement       'Olex2 (Dolomanov, 2009/2015)'
_computing_data_collection       'CrysAlisPro Software'
_computing_data_reduction        'Olex2 (Dolomanov, 2009/2015)'
_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 0.979
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100479
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.107
_diffrn_reflns_theta_min         3.412
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Rigaku XtaLAB Synergy'
_exptl_absorpt_coefficient_mu    14.233
_exptl_absorpt_correction_T_max  1.302
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Rigaku XraLab'
_exptl_crystal_colour            'Clear colorless with faint green hue'
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       Blade
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.031
_refine_diff_density_max         2.013
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6708
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+2.6265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5666
_reflns_number_total             6708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00358b2.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
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.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247007
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.187
_shelx_estimated_absorpt_t_max   0.667
_shelx_res_checksum              4561
_shelx_hkl_checksum              95999