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_4516319
_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         'C30 H22 N3 Nd2 O17, Cl, 6(H2 O)'
_chemical_formula_sum            'C30 H34 Cl N3 Nd2 O23'
_chemical_formula_weight         1128.53
_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                86.308(4)
_cell_angle_beta                 81.316(3)
_cell_angle_gamma                68.892(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4381(3)
_cell_length_b                   12.2437(5)
_cell_length_c                   18.6387(8)
_cell_measurement_reflns_used    5624
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6930
_cell_measurement_theta_min      3.3110
_cell_volume                     1986.17(14)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12728
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.744
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6980
_refine_ls_number_restraints     805
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0100P)^2^+20.0402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                5778
_reflns_number_total             6980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00625_si_002.cif
_cod_data_source_block           Nd
_cod_original_cell_volume        1986.17(13)
_cod_database_code               4516319