Self-assembly of coordination polymers of Pr(III), Nd(III), Tb(III), Dy(III) and Ho(III) with 5-hydroxyisophthalic acid and adipic acid: Syntheses, structures, porosity, luminescence and magnetic properties
Kariem, Mukaddus; Yawer, Mohd; Kumar, Manesh; Nawaz Sheikh, Haq; Sood, Puneet; Kolekar, Sanjay S.; Journal of Solid State Chemistry 255 (2017) 61–69; doi:10.1016/j.jssc.2017.08.001

data_1560338
_publ_section_title
;
 Self-assembly of coordination polymers of Pr(III), Nd(III), Tb(III),
 Dy(III) and Ho(III) with 5-hydroxyisophthalic acid and adipic acid:
 Syntheses, structures, porosity, luminescence and magnetic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              61
_journal_page_last               69
_journal_paper_doi               10.1016/j.jssc.2017.08.001
_journal_volume                  255
_journal_year                    2017
_chemical_formula_moiety         'C11 H12 O9 Pr, H2 O'
_chemical_formula_sum            'C11 H14 O10 Pr'
_chemical_formula_weight         447.13
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.046(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7099(4)
_cell_length_b                   9.2267(2)
_cell_length_c                   19.5764(5)
_cell_measurement_reflns_used    2703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8850
_cell_measurement_theta_min      2.5530
_cell_volume                     2809.68(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
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9987
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9860
_diffrn_measured_fraction_theta_max 0.8839
_diffrn_measurement_details
;
  1 omega   36.00  120.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -       26.9215  178.0000 -150.0000 84

  2 omega   81.00  120.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -       26.9215  178.0000  -30.0000 39

  3 omega  -42.00   63.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -       26.9215  -37.0000 -180.0000 105
;
_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      0.0040279000
_diffrn_orient_matrix_UB_12      0.0752379000
_diffrn_orient_matrix_UB_13      0.0071625000
_diffrn_orient_matrix_UB_21      -0.0450968000
_diffrn_orient_matrix_UB_22      0.0083118000
_diffrn_orient_matrix_UB_23      -0.0087125000
_diffrn_orient_matrix_UB_31      -0.0054126000
_diffrn_orient_matrix_UB_32      -0.0133835000
_diffrn_orient_matrix_UB_33      0.0348131000
_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  0.0259
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4760
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.10
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.519
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.3058
_exptl_crystal_size_mid          0.1034
_exptl_crystal_size_min          0.0797
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0227P)^2^+4.2519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                2646
_reflns_number_total             3052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mmc2.cif
_cod_data_source_block           f8_rt_mo
_cod_original_cell_volume        2809.66(13)
_cod_database_code               1560338
_chemical_oxdiff_formula         'C88 H112 O80 Pr8 '
_reflns_odcompleteness_completeness 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32