2,6-Dipicolinoylbis(N,N-dialkylthioureas) as versatile building blocks for oligo- and polynuclear architectures.
Nguyen, H. H.; Jegathesh, J. J.; Takiden, A.; Hauenstein, D.; Pham, C. T.; Le, C. D.; Abram, U.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10771–10779; doi:10.1039/c6dt01389a

data_7039380
_publ_section_title
;
 2,6-Dipicolinoylbis(N,N-dialkylthioureas) as versatile building blocks
 for oligo- and polynuclear architectures.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10771
_journal_page_last               10779
_journal_paper_doi               10.1039/c6dt01389a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C44 H71 N10 Ni2 O14 Pr S4'
_chemical_formula_sum            'C44 H71 N10 Ni2 O14 Pr S4'
_chemical_formula_weight         1350.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-16 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3930(10)
_cell_length_b                   13.1710(10)
_cell_length_c                   22.9660(10)
_cell_measurement_reflns_used    53177
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      29.260
_cell_measurement_theta_min      2.656
_cell_volume                     5837.2(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.260
_diffrn_reflns_theta_min         2.656
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       plate
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7883
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0296P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5556
_reflns_number_total             7883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01389a2.cif
_cod_data_source_block           NiPr_trimer
_cod_depositor_comments
'Adding full bibliography for 7039379--7039383.cif.'
_cod_database_code               7039380
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              49094