Lanthanide-based entangled coordination polymers connected by thiophene-2,5-dicarboxylate: solvothermal syntheses, crystal structures, luminescence and magnetic properties
Yawer, Mohd; Kariem, Mukaddus; Sood, Puneet; Sheikh, Haq Nawaz; CrystEngComm 18 (2016) 3617–; doi:10.1039/C6CE00321D

data_7225105
_publ_section_title
;
 Lanthanide-based entangled coordination polymers connected by
 thiophene-2,5-dicarboxylate: solvothermal syntheses, crystal structures,
 luminescence and magnetic properties
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3617
_journal_paper_doi               10.1039/C6CE00321D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C28 H28 Gd2 N2 O14 S3, O'
_chemical_formula_sum            'C28 H28 Gd2 N2 O15 S3'
_chemical_formula_weight         1043.20
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-06-19
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-09-01 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.319(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3974(3)
_cell_length_b                   11.64531(19)
_cell_length_c                   18.3750(4)
_cell_measurement_reflns_used    6122
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.8760
_cell_measurement_theta_min      2.6480
_cell_volume                     3491.09(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9987
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9863
_diffrn_measured_fraction_theta_max 0.9863
_diffrn_measurement_details
;
  1 omega   -9.00  103.00   1.0000   31.5850
omega____ theta____ kappa____ phi______ frames
    -       26.8824   77.0000  -90.0000 112

  2 omega  -49.00   60.00   1.0000   31.5850
omega____ theta____ kappa____ phi______ frames
    -       26.8824  -57.0000   60.0000 109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0260404000
_diffrn_orient_matrix_UB_12      -0.0473254000
_diffrn_orient_matrix_UB_13      -0.0159651000
_diffrn_orient_matrix_UB_21      0.0338597000
_diffrn_orient_matrix_UB_22      -0.0378961000
_diffrn_orient_matrix_UB_23      0.0145446000
_diffrn_orient_matrix_UB_31      -0.0082043000
_diffrn_orient_matrix_UB_32      -0.0058449000
_diffrn_orient_matrix_UB_33      0.0350145000
_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  0.0187
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11663
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.2213
_exptl_crystal_size_mid          0.2001
_exptl_crystal_size_min          0.1842
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+7.0204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                6676
_reflns_number_total             7555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00321d2.cif
_cod_data_source_block           b25_lt_mo
_cod_depositor_comments
'Adding full bibliography for 7225101--7225109.cif.'
_cod_original_cell_volume        3491.10(11)
_cod_database_code               7225105
_chemical_oxdiff_formula         'C H N O S Gd'
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32