Highly chemical and thermally stable lanthanide coordination polymers for luminescent probe and white light emitting diodes
Li, Qipeng; Qian, Jinjie; Zhou, Jie; Du, Lin; Zhao, Qi-Hua; CrystEngComm  (2020) –; doi:10.1039/D0CE00228C

data_7240085
_publ_section_title
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 Highly chemical and thermally stable lanthanide coordination polymers for
 luminescent probe and white light emitting diodes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00228C
_journal_year                    2020
_chemical_formula_moiety         '0.5(C72 H64 Eu2 N8 O32)'
_chemical_formula_sum            'C36 H32 Eu N4 O16'
_chemical_formula_weight         928.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-02-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-01 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.095(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.874(3)
_cell_length_b                   15.916(4)
_cell_length_c                   15.760(4)
_cell_measurement_reflns_used    5047
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4934
_cell_measurement_theta_min      2.2571
_cell_volume                     3460.4(14)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_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    'Olex2 (Dolomanov et al., 2009)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10616
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.258
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1868
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0201
_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^)+(0.0273P)^2^+6.1667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2833
_reflns_number_total             2915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00228c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7240085
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C8-C7
 1.48 with sigma of 0.01
3. Others
 Fixed Sof: H2(0.5)
4.a Riding coordinates:
 O3(H3), C13(H13A,H13B,H13C), C6(H6A,H6B,H6C)
4.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C18(H18), C9(H9)
;
_shelx_res_checksum              14551
_olex2_submission_special_instructions 'No special instructions were received'