A luminescent Eu coordination polymer with near-visible excitation for sensing and its homologues constructed from 1,4-benzenedicarboxylate and 1H-imidazo[4,5-f][1,10]-phenanthroline
Liu, Dongmei; Dong, Gaoyun; Wang, Xiong; Nie, Fengmei; Li, Xia; CrystEngComm 22 (2020) 7877–7887; doi:10.1039/D0CE01256D

data_7242005
_publ_section_title
;
 A luminescent Eu coordination polymer with near-visible excitation for
 sensing and its homologues constructed from 1,4-benzenedicarboxylate and
 1H-imidazo[4,5-f][1,10]-phenanthroline
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7877
_journal_page_last               7887
_journal_paper_doi               10.1039/D0CE01256D
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C50 H32 Dy2 N8 O14, 2.5(H2 O)'
_chemical_formula_sum            'C50 H37 Dy2 N8 O16.5'
_chemical_formula_weight         1338.88
_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     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1k9m6p
_audit_creation_date             2015-10-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2020-08-25 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.9740(10)
_cell_angle_beta                 98.5720(10)
_cell_angle_gamma                117.6040(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4665(4)
_cell_length_b                   10.6920(4)
_cell_length_c                   12.2202(5)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      3.455
_cell_volume                     1169.68(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21025
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.257
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1079 before and 0.0884 after correction.
The Ratio of minimum to maximum transmission is 0.7697.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             657
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.0510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                3775
_reflns_number_total             4118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01256d2.cif
_cod_data_source_block           a
_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_original_formula_sum        'C50 H37 Dy2 N8 O16.50'
_cod_database_code               7242005
_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 O(H,H) groups
2. Restrained distances
 H8A-O4
 2.55 with sigma of 0.02
 H2_$1-H9B_$2
 2.2 with sigma of 0.02
3. Others
 Fixed Sof: O9(0.25) H9A(0.25) H9B(0.25)
4.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B)
4.b Rotating group:
 O7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C24(H24), C16(H16), C19(H19), C2(H2), C1(H1), C25(H25), C18(H18),
 C9(H9), C12(H12), C8(H8), C17(H17), C3(H3), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'