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_7058788
_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         'C7.5 H11 Gd O7, 2(H2 O)'
_chemical_formula_sum            'C7.5 H15 Gd O9'
_chemical_formula_weight         406.44
_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_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-27
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_audit_update_record
;
2019-06-07 deposited with the CCDC.    2019-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.266(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.9593(2)
_cell_length_b                   14.9638(3)
_cell_length_c                   19.6391(4)
_cell_measurement_reflns_used    13669
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2790
_cell_measurement_theta_min      3.4510
_cell_volume                     2332.56(9)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_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 -30.00   0.50   10.00    --   -9.95 126.00  84.00   52
  2  \w    -41.00 -13.00   0.50   10.00    --   -9.95 145.00-107.00   56
  3  \w     18.00  43.00   0.50   10.00    --   10.22-145.00-160.00   50
  4  \w     30.00  56.00   0.50   10.00    --   10.22-126.00   7.00   52
  5  \w    -19.00  54.00   0.50   10.00    --   -9.95  38.00 150.00  146
  6  \w    -74.00   4.00   0.50   10.00    --   -9.95 -38.00 -30.00  156
  7  \w    -51.00   2.00   0.50   10.00    --   -9.95 -57.00 -60.00  106
  8  \w    -29.00  37.00   0.50   10.00    --   -9.95  77.00 -90.00  132
  9  \w    -35.00   2.00   0.50   10.00    --   -9.95 -19.00  90.00   74
 10  \w    -58.00 -23.00   0.50   10.00    --   -9.95 125.00-180.00   70
 11  \w    -58.00 -31.00   0.50   10.00    --   -9.95 125.00  30.00   54
 12  \w    -26.00   1.00   0.50   10.00    --   10.22 120.00  27.24   54
 13  \w    -37.00  -6.00   0.50   10.00    --   10.22 132.00-125.00   62
 14  \w    -30.00  -5.00   0.50   10.00    --   10.22 120.00-174.75   50
 15  \w     17.00  71.00   0.50   10.00    --   10.22  57.00  90.00  108
 16  \w    -16.00  10.00   0.50   10.00    --   10.22 -99.00-150.00   52
 17  \w     -3.00  37.00   0.50   10.00    --   10.22 -99.00-180.00   80
 18  \w     -2.00  80.00   0.50   10.00    --   10.22  19.00 -60.00  164
;
_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      -0.0592084000
_diffrn_orient_matrix_UB_12      0.0016734000
_diffrn_orient_matrix_UB_13      0.0252427000
_diffrn_orient_matrix_UB_21      0.0668979000
_diffrn_orient_matrix_UB_22      0.0028515000
_diffrn_orient_matrix_UB_23      0.0258651000
_diffrn_orient_matrix_UB_31      -0.0019522000
_diffrn_orient_matrix_UB_32      0.0472794000
_diffrn_orient_matrix_UB_33      -0.0024401000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15684
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.392
_diffrn_reflns_theta_min         3.427
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21886
_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    2.315
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.136
_refine_diff_density_min         -2.633
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0167P)^2^+97.6174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2446
_reflns_number_total             2541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03664d2.cif
_cod_data_source_block           sub-kasm-g1
_cod_depositor_comments
'Adding full bibliography for 7058784--7058791.cif.'
_cod_original_formula_sum        'C7.50 H15 Gd O9'
_cod_database_code               7058788
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Gd C H N O S'
_diffrn_oxdiff_ac3_digest_frames
;
01c31b6b2bd7e45e8629cf35d29f62545e01518d9cb
;
_diffrn_oxdiff_ac3_digest_hkl
;
012139b3ce7bc94677604cb4324fc01d804b10
;
_reflns_odcompleteness_completeness 99.68
_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 Free rotating group:
 O8(H8C,H8D), O9(H9A,H9B)
3.b Rotating group:
 O7(H7A,H7B)
3.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C7(H7C,H7D), C8(H8A,H8B), C2(H2A,H2B), 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 2.044
_oxdiff_exptl_absorpt_empirical_full_min 0.542