Magnetic, luminescence, topological and theoretical studies of structurally diverse supramolecular lanthanide coordination polymers with flexible glutaric acid as a linker
Kumar, Manesh; Qiu, Cheng-Qiang; Zaręba, Jan K.; Frontera, Antonio; Jassal, Amanpreet Kaur; Sahoo, Subash Chandra; Liu, Sui-Jun; Sheikh, Haq Nawaz; New Journal of Chemistry 43 (2019) 14546–; doi:10.1039/C9NJ03664D

data_7058786
_publ_section_title
;
 Magnetic, luminescence, topological and theoretical studies of
 structurally diverse supramolecular lanthanide coordination polymers with
 flexible glutaric acid as a linker
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14546
_journal_paper_doi               10.1039/C9NJ03664D
_journal_volume                  43
_journal_year                    2019
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C15 H22 Eu2 O14 [+ solvent]'
_chemical_formula_sum            'C15 H22 Eu2 O14'
_chemical_formula_weight         730.26
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-22
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2019-06-07 deposited with the CCDC.    2019-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.119(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9832(1)
_cell_length_b                   15.0012(3)
_cell_length_c                   19.6694(4)
_cell_measurement_reflns_used    13821
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.3200
_cell_measurement_theta_min      3.4410
_cell_volume                     2349.48(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -56.00 -16.00   0.50   12.00    --   -9.95 121.00  51.00   80
  2  \w    -47.00 -22.00   0.50   12.00    --   -9.95 153.00-149.00   50
  3  \w     23.00  48.00   0.50   12.00    --   10.22-153.00 169.00   50
  4  \w     20.00  47.00   0.50   12.00    --   10.22-121.00 -30.00   54
  5  \w    -22.00   4.00   0.50   12.00    --   -9.95  38.00  60.00   52
  6  \w    -58.00 -33.00   0.50   12.00    --   -9.95 125.00  90.00   50
  7  \w    -21.00  60.00   0.50   12.00    --   -9.95  19.00-150.00  162
  8  \w     18.00  43.00   0.50   12.00    --   -9.95  38.00  60.00   50
  9  \w    -14.00  54.00   0.50   12.00    --   -9.95  38.00 -60.00  136
 10  \w    -79.00 -46.00   0.50   12.00    --   -9.95 -19.00-150.00   66
 11  \w    -19.00  41.00   0.50   12.00    --   10.22 -99.00   0.00  120
 12  \w    -33.00   2.00   0.50   12.00    --   10.22 119.00  -1.06   70
 13  \w    -24.00   4.00   0.50   12.00    --   10.22 117.00-133.72   56
 14  \w    -52.00  23.00   0.50   12.00    --   10.22 -38.00  90.00  150
 15  \w     19.00  45.00   0.50   12.00    --   10.22-125.00-120.00   52
 16  \w     -8.00  43.00   0.50   12.00    --   10.22 -99.00-120.00  102
 17  \w    -31.00  -6.00   0.50   12.00    --   10.22 126.00  65.85   50
 18  \w     40.00  66.00   0.50   12.00    --   10.22  38.00-180.00   52
 19  \w     21.00  46.00   0.50   12.00    --   10.22  57.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0200027000
_diffrn_orient_matrix_UB_12      -0.0010015000
_diffrn_orient_matrix_UB_13      0.0357136000
_diffrn_orient_matrix_UB_21      -0.0752490000
_diffrn_orient_matrix_UB_22      -0.0237790000
_diffrn_orient_matrix_UB_23      0.0044244000
_diffrn_orient_matrix_UB_31      0.0432769000
_diffrn_orient_matrix_UB_32      -0.0408606000
_diffrn_orient_matrix_UB_33      -0.0034484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15063
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.14
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.353
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.0643
_exptl_crystal_description       block
_exptl_crystal_F_000             1400.8264
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.3711
_refine_diff_density_min         -2.2040
_refine_diff_density_rms         0.2580
_refine_ls_d_res_high            0.7723
_refine_ls_d_res_low             6.4911
_refine_ls_goodness_of_fit_ref   1.0090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0090
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+100.1241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                2494
_reflns_number_total             2556
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9nj03664d2.cif
_cod_data_source_block           sub-kasm-C4
_cod_depositor_comments
'Adding full bibliography for 7058784--7058791.cif.'
_cod_database_code               7058786
_chemical_oxdiff_formula         'Eu C H N O'
_diffrn_oxdiff_ac3_digest_frames
;
0161ad9c2442a51d4bef8614a8591745f90002536d3
;
_diffrn_oxdiff_ac3_digest_hkl
;
012459c268292a67d7f8f49757fa3e60c95be9
;
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H8a(0.5) H8b(0.5)
3.a Rotating group:
 O7(H7a,H7b)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C4(H4a,H4b), C7(H7c,H7d), C8(H8a,H8b), C3(H3a,H3b)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.651
_oxdiff_exptl_absorpt_empirical_full_min 0.655