Syntheses, Structures, and Photoluminescent Properties of Lanthanide Coordination Polymers Based on a Zwitterionic Aromatic Polycarboxylate Ligand
Li, Han-Ning; Li, Hai-Yang; Li, Lin-Ke; Xu, Li; Hou, Kai; Zang, Shuang-Quan; Mak, Thomas C. W.; Crystal Growth & Design 15 (2015) 4331–; doi:10.1021/acs.cgd.5b00625

data_4516318
_publ_section_title
;
 Syntheses, Structures, and Photoluminescent Properties of Lanthanide
 Coordination Polymers Based on a Zwitterionic Aromatic Polycarboxylate
 Ligand
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4331
_journal_paper_doi               10.1021/acs.cgd.5b00625
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C15 H4 N O8 Pr, N O3, 2(H2 O)'
_chemical_formula_sum            'C15 H8 N2 O13 Pr'
_chemical_formula_weight         565.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.958(4)
_cell_angle_beta                 67.638(4)
_cell_angle_gamma                68.181(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6300(4)
_cell_length_b                   10.0916(4)
_cell_length_c                   11.7335(6)
_cell_measurement_reflns_used    3712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7850
_cell_measurement_theta_min      3.6040
_cell_volume                     971.53(9)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6332
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3617
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                3397
_reflns_number_total             3624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00625_si_002.cif
_cod_data_source_block           Pr
_cod_original_cell_volume        971.53(7)
_cod_database_code               4516318