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_7038599
_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         'C15 H15 Cl3 La N4 S3'
_chemical_formula_sum            'C15 H15 Cl3 La N4 S3'
_chemical_formula_weight         593.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                77.92(3)
_cell_angle_beta                 79.77(3)
_cell_angle_gamma                79.08(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1981(18)
_cell_length_b                   9.7269(19)
_cell_length_c                   12.425(3)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.491
_cell_measurement_theta_min      2.180
_cell_volume                     1056.3(4)
_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
_diffrn_measured_fraction_theta_full 0.9822
_diffrn_measured_fraction_theta_max 0.9822
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15684
_diffrn_reflns_theta_full        28.3846
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.708
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1283 before and 0.0408 after correction.
The Ratio of minimum to maximum transmission is 0.7015.
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    1.8649
_exptl_crystal_description       block
_exptl_crystal_F_000             579.9122
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.137
_refine_diff_density_max         1.0365
_refine_diff_density_min         -0.5175
_refine_diff_density_rms         0.1169
_refine_ls_d_res_high            0.7475
_refine_ls_d_res_low             12.0241
_refine_ls_goodness_of_fit_ref   1.0278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0278
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0326P)^2^+0.1905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0573
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4882
_reflns_number_total             5201
_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               7038599
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C5, S2A}
{S2, C5A}
{S3, C8A}
{C8, S3A}
3. Uiso/Uaniso restraints and constraints
Uanis(C5) = Uanis(S2A)
Uanis(S2) = Uanis(C5A)
Uanis(S3) = Uanis(C8A)
Uanis(C8) = Uanis(S3A)
4. Others
 Sof(S2A)=Sof(H6a)=1-FVAR(1)
 Sof(C5)=Sof(H6)=Sof(H2)=FVAR(1)
 Sof(C5A)=Sof(H5A)=Sof(H4)=1-FVAR(2)
 Sof(S2)=Sof(H5)=FVAR(2)
 Sof(C8A)=Sof(H8A)=Sof(H7)=1-FVAR(3)
 Sof(S3)=Sof(H32)=FVAR(3)
 Sof(S3A)=Sof(H9)=1-FVAR(4)
 Sof(C8)=Sof(H36)=Sof(H24)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15b,H15a)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2a), C1(H1), C14(H14), C13(H13), C11(H11), C10(H10), C5A(H5A),
 C8A(H8A), C7(H32), C7(H7), C9(H36), C9(H9), C6(H6), C6(H6a), C4(H5), C4(H4),
 C8(H24), C5(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'