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_7038602
_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         'C48 H45 Cl6 Dy2 N8, 2(C4 H3 S)'
_chemical_formula_sum            'C56 H51 Cl6 Dy2 N8 S2'
_chemical_formula_weight         1437.93
_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'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2016-02-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2016-02-22 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.058(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.642(2)
_cell_length_b                   9.2416(6)
_cell_length_c                   18.5076(11)
_cell_measurement_reflns_used    8409
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.090
_cell_measurement_theta_min      2.246
_cell_volume                     5762.1(6)
_computing_cell_refinement       'SAINT v7.53A (Bruker, 2008)'
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_device_type  ApexII
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42289
_diffrn_reflns_theta_full        28.3378
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    2.969
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0583 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.8911.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6574
_exptl_crystal_description       block
_exptl_crystal_F_000             2840.4868
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.157
_refine_diff_density_max         1.1335
_refine_diff_density_min         -2.3016
_refine_diff_density_rms         0.2241
_refine_ls_d_res_high            0.7487
_refine_ls_d_res_low             9.0672
_refine_ls_goodness_of_fit_ref   1.0303
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0303
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+30.0424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              44
_reflns_limit_h_min              -47
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5213
_reflns_number_total             7194
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6dt00152a2.cif
_cod_data_source_block           TEST
_cod_depositor_comments
'Adding full bibliography for 7038597--7038603.cif.'
_cod_database_code               7038602
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H16(0.5) S1(0.5) S1A(0.5) C30(0.5) H30(0.5) C29(0.5) H29(0.5)
 C31(0.5) H31(0.5) C27(0.5) H27(0.5) C28(0.5) H28(0.5) C25(0.5) H25(0.5)
 C19(0.5) H19(0.5) C23(0.5) H23(0.5) C21(0.5) C22(0.5) H22(0.5) C22A(0.5)
 H22A(0.5) C21A(0.5) C23A(0.5) H23A(0.5) C20A(0.5) H20A(0.5) C19A(0.5)
 H19A(0.5) C24(0.5) C24A(0.5) H24a(0.5) H24b(0.5) C20(0.5) H20(0.5) C13(0.5)
 H13(0.5) C15(0.5) C14(0.5) H14(0.5) C14A(0.5) H14A(0.5) C13A(0.5) H13A(0.5)
 C18(0.5) H18a(0.5) H18b(0.5) C18A(0.5) H18c(0.5) H18d(0.5) C15A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C12(H12a,H12b), C24A(H24a,H24b), C18(H18a,H18b), C18A(H18c,H18d)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C17(H17), C10(H10), C11(H11), C7(H7), C4(H4), C5(H5), C1(H1),
 C16(H16), C30(H30), C29(H29), C31(H31), C27(H27), C28(H28), C25(H25), C19(H19),
  C23(H23), C22(H22), C22A(H22A), C23A(H23A), C20A(H20A), C19A(H19A), C20(H20),
 C13(H13), C14(H14), C14A(H14A), C13A(H13A)
;
_olex2_submission_special_instructions 'No special instructions were received'