Luminescent coordination polymers for the VIS and NIR range constituting LnCl3 and 1,2-bis(4-pyridyl)ethane.
Dannenbauer, N.; Matthes, P. R.; Müller-Buschbaum, K; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6529–6540; doi:10.1039/c6dt00152a

data_7038598
_publ_section_title
;
 Luminescent coordination polymers for the VIS and NIR range constituting
 LnCl3 and 1,2-bis(4-pyridyl)ethane.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6529
_journal_page_last               6540
_journal_paper_doi               10.1039/c6dt00152a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
;
C22 H22 Cl3 Er N4, 0.5(C12 H12 N2), 0.5(C6 H6)
;
_chemical_formula_sum            'C31 H31 Cl3 Er N5'
_chemical_formula_weight         747.22
_chemical_name_common
;
1[ErCl3(dpa)(py)2]0.5(dpa)0.5(py)
;
_chemical_name_systematic
; 
 polycatena-[tri-chlorido-(\m-4-[1,2-bis(4-pyridyl)
 ethane]pyridine) -1\kN1:1\kN2-bis(pyridine)-
 erbium(III)]0.5([1,2-bis(4-pyridyl)ethane)
 0.5(pyridine)    
;
_space_group_IT_number           2
_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
_audit_update_record
;
2014-09-11 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                103.280(2)
_cell_angle_beta                 102.030(3)
_cell_angle_gamma                101.880(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3175(10)
_cell_length_b                   12.8780(14)
_cell_length_c                   13.9710(16)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      1.69
_cell_volume                     1538.0(3)
_computing_cell_refinement       'Bruker SMART Apex Software (2001)'
_computing_data_collection       'Bruker SMART Apex Software (2001)'
_computing_data_reduction        'Bruker SMART Apex Software (2001)'
_computing_molecular_graphics    'POVRAY (2001)'
_computing_publication_material  'X-SEED (2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART Apex diffractometer'
_diffrn_measurement_method       'omega und phi 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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18949
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_process_details   'Bruker SADABS (2011)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0246P)^2^+1.4067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                6128
_reflns_number_total             6716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00152a2.cif
_cod_data_source_block
e:\doktor~1.201\lncl3_~4\3je_17~1\scxrd\rechnung\sad
_cod_depositor_comments
'Adding full bibliography for 7038597--7038603.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038598