Structural features and near infra-red (NIR) luminescence of isomeric Yb(iii) bipyridyl-N,N'-dioxide coordination polymers.
Sequeira, Gail M.; Tan, Wayne Y.; Moore, Evan G.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13378–13383; doi:10.1039/c5dt01875g

data_7035524
_publ_section_title
;
 Structural features and near infra-red (NIR) luminescence of isomeric
 Yb(iii) bipyridyl-N,N'-dioxide coordination polymers.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13378
_journal_page_last               13383
_journal_paper_doi               10.1039/c5dt01875g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'Yb, 3(C10 H8 N2 O2), 3(C S O3 F3), 0.5(C H4 O), 3(C H CL3)'
_chemical_formula_sum            'C36.5 H29 Cl9 F9 N6 O15.5 S3 Yb'
_chemical_formula_weight         1558.93
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-15 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                65.394(7)
_cell_angle_beta                 76.958(6)
_cell_angle_gamma                74.365(6)
_cell_formula_units_Z            2
_cell_length_a                   11.2221(8)
_cell_length_b                   16.3393(12)
_cell_length_c                   17.6442(11)
_cell_measurement_reflns_used    5060
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      61.4690
_cell_measurement_theta_min      3.2800
_cell_volume                     2808.8(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97 (Altomare et. al., 1999)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16150
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        61.669
_diffrn_reflns_theta_max         61.669
_diffrn_reflns_theta_min         3.035
_exptl_absorpt_coefficient_mu    8.944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.147
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         8516
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1588P)^2^+42.1440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2689
_refine_ls_wR_factor_ref         0.2888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6869
_reflns_number_total             8516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01875g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7035522--7035525.cif.'
_cod_original_formula_sum        'C36.50 H29 Cl9 F9 N6 O15.50 S3 Yb'
_cod_database_code               7035524
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1124