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_7039383
_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         'C107.50 H129 Ba2 Cl7 Mn4 N30 O26 S12'
_chemical_formula_sum            'C107.5 H129 Ba2 Cl7 Mn4 N30 O26 S12'
_chemical_formula_weight         3384.71
_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
;
2016-05-30 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                108.260(10)
_cell_angle_beta                 97.940(10)
_cell_angle_gamma                93.570(10)
_cell_formula_units_Z            2
_cell_length_a                   17.3820(10)
_cell_length_b                   22.190(2)
_cell_length_c                   22.462(2)
_cell_measurement_reflns_used    15266
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.13
_cell_volume                     8097.1(13)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_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  0.1454
_diffrn_reflns_av_unetI/netI     0.3029
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41775
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.676
_diffrn_source                   'sealed tube, long fine focus'
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XSHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3430
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
The unit cell contains about 10 methylene chloride molecules 
and 4 methanol molecules which have been treated as a diffuse 
contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON
;
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1716
_refine_ls_number_reflns         25687
_refine_ls_number_restraints     2102
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.0766
_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^)+(0.0754P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.2070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9549
_reflns_number_total             25687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01389a2.cif
_cod_data_source_block           BaMn_polymer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039379--7039383.cif.
;
_cod_original_cell_volume        8097.1(12)
_cod_original_formula_sum        'C107.50 H129 Ba2 Cl7 Mn4 N30 O26 S12'
_cod_database_code               7039383
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              86723
_shelx_fab_checksum              717