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_7038601
_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         'C24 H24 Cl3 N4 Pr, C3 H3 N S'
_chemical_formula_sum            'C27 H27 Cl3 N5 Pr S'
_chemical_formula_weight         700.88
_chemical_name_common            PrCl3(dpa)2
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_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             2014-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2015-07-22 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.312(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.8284(17)
_cell_length_b                   9.2397(4)
_cell_length_c                   18.6155(9)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.145
_cell_measurement_theta_min      2.239
_cell_volume                     5850.5(5)
_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 0.9985
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -42
_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            38871
_diffrn_reflns_theta_full        28.3196
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0541 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.8876.
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    1.5913
_exptl_crystal_description       block
_exptl_crystal_F_000             2804.4599
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.8270
_refine_diff_density_min         -1.1515
_refine_diff_density_rms         0.1799
_refine_ls_d_res_high            0.7491
_refine_ls_d_res_low             9.0973
_refine_ls_goodness_of_fit_ref   1.0518
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     333
_refine_ls_number_reflns         7282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0518
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+10.8795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              45
_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                5737
_reflns_number_total             7282
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6dt00152a2.cif
_cod_data_source_block           Pr_dpa
_cod_depositor_comments
'Adding full bibliography for 7038597--7038603.cif.'
_cod_database_code               7038601
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24a,H24b), C18(H18a,H18b), C12(H12a,H12b), C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C13(H13), C11(H11), C22(H22), C16(H16), C17(H17),
 C23(H23), C14(H14), C8(H8), C10(H10), C2(H2), C7(H7), C1(H1), C4(H4), C5(H5),
 C27(H27), C26(H26), C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'