Palladium(II) driven self-assembly of a saturated quadruple-stranded metallo helicate.
Tripathy, Debakanta; Pal, Amlan K.; Hanan, Garry S.; Chand, Dillip Kumar; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11273–11275; doi:10.1039/c2dt30937h

data_7020188
_publ_section_title
;
 Palladium(II) driven self-assembly of a saturated quadruple-stranded
 metallo helicate.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11273
_journal_page_last               11275
_journal_paper_doi               10.1039/c2dt30937h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'4(C68 H52 N20 O8 Pd2), 10(C2 H6 O S), 14(N O3), 3(H2 O)'
_chemical_formula_sum            'C88 H118 N24 O33 Pd2 S10'
_chemical_formula_weight         2573.46
_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                67.883(2)
_cell_angle_beta                 89.927(2)
_cell_angle_gamma                82.500(2)
_cell_formula_units_Z            8
_cell_length_a                   24.8177(8)
_cell_length_b                   29.4140(10)
_cell_length_c                   31.3524(11)
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.15
_cell_measurement_theta_min      2.30
_cell_volume                     20992.8(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            267699
_diffrn_reflns_theta_full        72.51
_diffrn_reflns_theta_max         72.51
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    5.422
_exptl_absorpt_correction_T_max  0.7028
_exptl_absorpt_correction_T_min  0.4256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10640
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         3.419
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4441
_refine_ls_number_reflns         79363
_refine_ls_number_restraints     1642
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1658P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2519
_refine_ls_wR_factor_ref         0.2716
_reflns_number_gt                48719
_reflns_number_total             79363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30937h.txt
_cod_data_source_block           amln50
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        20992.8(12)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020188