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_7242008
_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         'C25 H16 Gd N4 O7, H2 O'
_chemical_formula_sum            'C25 H18 Gd N4 O8'
_chemical_formula_weight         659.68
_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   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1k9m4m
_audit_creation_date             2020-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-02-23 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                97.0930(10)
_cell_angle_beta                 98.3800(10)
_cell_angle_gamma                117.7750(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5020(4)
_cell_length_b                   10.7425(4)
_cell_length_c                   12.2129(5)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.554
_cell_measurement_theta_min      3.077
_cell_volume                     1176.88(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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0974
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.077
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5713
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0373 after correction.
The Ratio of minimum to maximum transmission is 0.7663.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.722
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0420P)^2^+0.8335P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4552
_reflns_number_total             4810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01256d2.cif
_cod_data_source_block           ww_CCDC2
_cod_database_code               7242008
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.597
_shelx_estimated_absorpt_t_min   0.557
_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) groups, All O(H,H) groups
2.a Free rotating group:
 O8(H8A,H8B)
2.b Rotating group:
 O7(H7A)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C13(H13), C7(H7), C4(H4), C8(H8), C11(H11), C15(H15), C3(H3A),
 C14(H14), C12(H12), C25(H25), C19(H19), C23(H23), C24(H24)
;
_shelx_res_checksum              8488
_olex2_submission_special_instructions 'No special instructions were received'