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_7225102
_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_sum            'C79 H79 N5 O44 Pr6 S9'
_chemical_formula_weight         2936.47
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2015-07-22 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.9250(14)
_cell_length_b                   11.3821(3)
_cell_length_c                   17.6499(4)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.31
_cell_volume                     10230.5(5)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            111036
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.833
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    3.076
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_description       block
_exptl_crystal_F_000             5752
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.049(12)
_refine_ls_extinction_coef       0.000036(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1476
_refine_ls_number_reflns         20083
_refine_ls_number_restraints     945
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+18.5951P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                17317
_reflns_number_total             20083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00321d2.cif
_cod_data_source_block           NEW
_cod_depositor_comments
'Adding full bibliography for 7225101--7225109.cif.'
_cod_database_code               7225102
_shelx_estimated_absorpt_t_min   0.655
_shelx_estimated_absorpt_t_max   0.748
_shelxl_version_number           2012-9
_shelx_res_checksum              80606