Metal-mediated formation of liquid crystals: synthesis, structural and thermal analysis of palladium(ii) complexes of crown thioether derivativesElectronic supplementary information (ESI) available: Figs. 1‒3 with full captions, Fig. 4: view of the packing of [Pd(7)][BF4]2. Fig. 5: schematic of undulating layers in [Pd(7)][BF4]2. See http://www.rsc.org/suppdata/cc/b1/b107027b/
Richtzenhain, Heiko; Blake, Alexander J.; Bruce, Duncan W.; Fallis, Ian A.; Li, Wan-Sheung; Schröder, Martin; Chemical Communications  (2001) 2580–; doi:10.1039/b107027b

data_7114836
_publ_section_title
;
 Metal-mediated formation of liquid crystals: synthesis, structural and
 thermal analysis of palladium(ii) complexes of crown thioether
 derivativesElectronic supplementary information (ESI) available: Figs.
 1--3 with full captions, Fig. 4: view of the packing of [Pd(7)][BF4]2.
 Fig. 5: schematic of undulating layers in [Pd(7)][BF4]2. See
 http://www.rsc.org/suppdata/cc/b1/b107027b/
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2580
_journal_paper_doi               10.1039/b107027b
_journal_year                    2001
_chemical_formula_moiety         'C26 H32 O6 Pd S4 2+, 2(B F4 -), 3(C2 H3 N)'
_chemical_formula_sum            'C32 H41 B2 F8 N3 O6 Pd S4'
_chemical_formula_weight         968.91
_chemical_name_common            'Pd(II)14S4-ANISATE, 2BF-4'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.55(5)
_cell_angle_beta                 101.22(9)
_cell_angle_gamma                91.60(4)
_cell_formula_units_Z            1
_cell_length_a                   7.797(5)
_cell_length_b                   10.526(7)
_cell_length_c                   12.798(6)
_cell_measurement_reflns_used    2631
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     1002.9(11)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        ABSMAD
_computing_molecular_graphics    'SHELXTL version 5.03 (Siemens, 1994)'
_computing_publication_material  'SHELXL97; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.737
_diffrn_measured_fraction_theta_max 0.737
_diffrn_measurement_device_type  'Enraf Nonius FAST TV detector'
_diffrn_measurement_method       omega
_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  0.092
_diffrn_reflns_av_sigmaI/netI    0.356
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3838
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        none
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             491
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.488
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2631
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      0.478
_refine_ls_R_factor_all          0.122
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                1087
_reflns_number_total             2631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107027b.txt
_cod_data_source_block           S4PDMB
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
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.

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
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 (2
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' 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 (2
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' 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 (10
times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1002.9(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114836