Toward heteronuclear supramolecular architectures of pyridine-4-thiolate
Tzeng, Biing-Chiau; Ding, Chau-Shiung; Chang, Tsung-Yi; Hu, Cho-Chun; Lee, Gene-Hsiang; CrystEngComm 14 (2012) 8228–; doi:10.1039/c2ce26367j

data_7214927
_publ_section_title
;
 Toward heteronuclear supramolecular architectures of pyridine-4-thiolate
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8228
_journal_paper_doi               10.1039/c2ce26367j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C65 H86 Cl4 N11 O3.5 Pd2 S4 Zn2'
_chemical_formula_weight         1691.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.4591(7)
_cell_length_b                   25.4591(7)
_cell_length_c                   46.7498(13)
_cell_measurement_reflns_used    5277
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.57
_cell_measurement_theta_min      2.26
_cell_volume                     30301.6(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            68185
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  0.8731
_exptl_absorpt_correction_T_min  0.7490
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13840
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.586
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.339(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         17420
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+32.4547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                14460
_reflns_number_total             17420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26367j.txt
_cod_data_source_block           ic13674
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      I-42d
_cod_original_formula_sum        'C65 H86 Cl4 N11 O3.50 Pd2 S4 Zn2'
_cod_database_code               7214927