Hydrothermal synthesis, crystal structure and luminescence property of a three dimensional Sm(III) coordination polymer with 2,5-pyridinedicarboxylic acid
KRANTHI KUMAR GANGU; ANIMA S DADHICH; SARATCHANDRA BABU MUKKAMALA; Journal of Chemical Sciences 127 (2015) 2225–2230; doi:10.1007/s12039-015-0985-9

data_1547278
_publ_section_title
;
 Hydrothermal synthesis, crystal structure and luminescence property of a
 three dimensional Sm(III) coordination polymer with
 2,5-pyridinedicarboxylic acid
;
_journal_name_full               'Journal of Chemical Sciences'
_journal_page_first              2225
_journal_page_last               2230
_journal_paper_doi               10.1007/s12039-015-0985-9
_journal_volume                  127
_journal_year                    2015
_chemical_compound_source        'Hydrothermal method'
_chemical_formula_moiety         'C7 H3 N2 O8 Sm, O'
_chemical_formula_sum            'C7 H3 N2 O9 Sm'
_chemical_formula_weight         409.46
_chemical_name_common            'Samariume(III) pyridine 2,5 dicarboxylate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.310(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3610(4)
_cell_length_b                   8.3498(3)
_cell_length_c                   16.7159(8)
_cell_measurement_reflns_used    6003
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.8557
_cell_measurement_theta_min      4.9161
_cell_volume                     1253.98(10)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \?/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\?
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7230
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         72.00
_diffrn_reflns_theta_min         4.92
_diffrn_source                   'Micro-Focus (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    35.635
_exptl_absorpt_correction_T_max  0.0499
_exptl_absorpt_correction_T_min  0.0299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlis RED, Oxford Diffraction Ltd.,

Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)

(compiled Oct 18 2006,16:28:17)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         4.085
_refine_diff_density_min         -2.346
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\?^2^(Fo^2^)+(0.1038P)^2^+15.2333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                2405
_reflns_number_total             2436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Chem-Sciences-2015-127-2225-2230.cif
_cod_data_source_block           gitam035
_cod_original_cell_volume        1253.98(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1547278